CAS 14172-92-0|(17Z)-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-nickelahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene|(17Z)-2,7,12,17...

General Information

Structure

Molecular Formula

C₄₄H₂₈N₄Ni

Molecular Mass

671.41332

Exact Mass

670.16673982

Charge

InChI

InChI=1S/C44H28N4.Ni/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35?,42-37+,43-36?,43-38?,44-39?,44-40-;

InChIKey

CXIRWLOIAQYBLZ-LTGISEOBSA-N

Canonic Smiles

c1ccc(cc1)C1=C2C=CC(=N2)C(=c2n3[Ni]n4c1ccc4C(=C1C=CC(=N1)C(=c3cc2)c1ccccc1)c1ccccc1)c1ccccc1

Isomeric Smiles

[Ni]1n2c3ccc2C(=C2C=CC(=N2)C(=c2ccc(=C(c4ccccc4)C4=NC(=C3c3ccccc3)C=C4)n12)c1ccccc1)c1ccccc1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

10.353123

LogD (pH = 7.4)

10.354383

Log P

10.3544

Molar Refractivity

194.2228

Polarizability

87.78124

Polar Surface Area

35.64

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(17Z)-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-nickelahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene

IUPAC name

(17Z)-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-nickelahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene

Synonyms

NICKEL meso-TETRAPHENYLPORPHINE

Names and Identifiers

Registration numbers

CAS Number

14172-92-0

PubChem SID

162097503

PubChem CID

3748741

Registration numbers

Properties