nickel(2+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide

C44H24Cl4N4Ni — CID 12073187

IUPACnickel(2+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide
SMILESClc1ccc(-c2c3nc(c(-c4ccc(Cl)cc4)c4ccc([n-]4)c(-c4ccc(Cl)cc4)c4nc(c(-c5ccc(Cl)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Ni+2]
InChIInChI=1S/C44H24Cl4N4.Ni/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27;/h1-24H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyIKQQPOVAVATOON-DAJBKUBHSA-N
MW809.21 g/mol
LogP13.19
Rot. Bonds4

About nickel(2+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide

nickel(2+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide (PubChem CID 12073187) has the molecular formula C44H24Cl4N4Ni and a molecular weight of 809.21 g/mol. Its IUPAC name is nickel(2+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide.

Molecular Properties

Compound Namenickel(2+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide
PubChem CID12073187
Molecular FormulaC44H24Cl4N4Ni
Molecular Weight809.21 g/mol
Exact Mass806.01
IUPAC Namenickel(2+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide
SMILESClc1ccc(-c2c3nc(c(-c4ccc(Cl)cc4)c4ccc([n-]4)c(-c4ccc(Cl)cc4)c4nc(c(-c5ccc(Cl)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Ni+2]
InChIInChI=1S/C44H24Cl4N4.Ni/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27;/h1-24H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyIKQQPOVAVATOON-DAJBKUBHSA-N
XLogP13.19
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.21
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of nickel(2+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide?
The IUPAC name of nickel(2+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide (CID 12073187) is nickel(2+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide.
What is the SMILES notation for nickel(2+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide?
The canonical SMILES for nickel(2+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide is Clc1ccc(-c2c3nc(c(-c4ccc(Cl)cc4)c4ccc([n-]4)c(-c4ccc(Cl)cc4)c4nc(c(-c5ccc(Cl)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Ni+2].
What is the InChIKey of nickel(2+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide?
The InChIKey is IKQQPOVAVATOON-DAJBKUBHSA-N. The full InChI is InChI=1S/C44H24Cl4N4.Ni/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27;/h1-24H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.
What are the key properties of nickel(2+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide?
nickel(2+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide has a molecular weight of 809.21 g/mol, XLogP of 13.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide is sourced from PubChem (CID 12073187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).