copper 10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide-5-carbaldehyde

C39H32CuN4O — CID 11319652

IUPACcopper 10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide-5-carbaldehyde
SMILESCc1cc(C)c(-c2c3nc(c(C=O)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4nc(cc5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Cu+2]
InChIInChI=1S/C39H33N4O.Cu/c1-21-15-23(3)36(24(4)16-21)38-32-9-7-27(40-32)19-28-8-10-33(41-28)39(37-25(5)17-22(2)18-26(37)6)35-14-12-31(43-35)29(20-44)30-11-13-34(38)42-30;/h7-20H,1-6H3,(H-,40,41,42,43,44);/q-1;+2/p-1/b27-19-,28-19-,30-29-,31-29-,38-32+,38-34+,39-33+,39-35+;
InChIKeyDRPYKARXQVVCQR-WMRGHVPQSA-M
MW636.26 g/mol
LogP8.91
Rot. Bonds3

About copper 10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide-5-carbaldehyde

copper 10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide-5-carbaldehyde (PubChem CID 11319652) has the molecular formula C39H32CuN4O and a molecular weight of 636.26 g/mol. Its IUPAC name is copper 10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide-5-carbaldehyde.

Molecular Properties

Compound Namecopper 10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide-5-carbaldehyde
PubChem CID11319652
Molecular FormulaC39H32CuN4O
Molecular Weight636.26 g/mol
Exact Mass635.19
IUPAC Namecopper 10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide-5-carbaldehyde
SMILESCc1cc(C)c(-c2c3nc(c(C=O)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4nc(cc5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Cu+2]
InChIInChI=1S/C39H33N4O.Cu/c1-21-15-23(3)36(24(4)16-21)38-32-9-7-27(40-32)19-28-8-10-33(41-28)39(37-25(5)17-22(2)18-26(37)6)35-14-12-31(43-35)29(20-44)30-11-13-34(38)42-30;/h7-20H,1-6H3,(H-,40,41,42,43,44);/q-1;+2/p-1/b27-19-,28-19-,30-29-,31-29-,38-32+,38-34+,39-33+,39-35+;
InChIKeyDRPYKARXQVVCQR-WMRGHVPQSA-M
XLogP8.91
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.26
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

hydrogen peroxide;oxomolybdenum;5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide
CID 11468703
zinc 3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide
CID 164676402
zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,23-diide
CID 15975354
5,15-bis(3,5-ditert-butylphenyl)-10-ethenylporphyrin-22,24-diide;nickel(2+)
CID 11513340
CID 10677238
CID 10677238
zinc 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diide
CID 16742094
zinc 5-(4-methylsulfanylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide
CID 10700756
zinc [4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphonic acid
CID 58763684
zinc S-[[4-[15-(4-formylphenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]methyl] ethanethioate
CID 11308976
trizinc;[3-[15-[3,5-bis(phosphanyl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]-5-phosphanylphenyl]phosphane;[3-phosphanyl-2-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphane;[3-phosphanyl-5-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphane
CID 158704140
copper;5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)porphyrin-22,24-diide;diiodide
CID 11479903
zinc 5-ethenyl-10,15,20-tris(4-methylphenyl)porphyrin-22,24-diide
CID 11250914

Frequently Asked Questions

What is the IUPAC name of copper 10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide-5-carbaldehyde?
The IUPAC name of copper 10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide-5-carbaldehyde (CID 11319652) is copper 10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide-5-carbaldehyde.
What is the SMILES notation for copper 10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide-5-carbaldehyde?
The canonical SMILES for copper 10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide-5-carbaldehyde is Cc1cc(C)c(-c2c3nc(c(C=O)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4nc(cc5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Cu+2].
What is the InChIKey of copper 10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide-5-carbaldehyde?
The InChIKey is DRPYKARXQVVCQR-WMRGHVPQSA-M. The full InChI is InChI=1S/C39H33N4O.Cu/c1-21-15-23(3)36(24(4)16-21)38-32-9-7-27(40-32)19-28-8-10-33(41-28)39(37-25(5)17-22(2)18-26(37)6)35-14-12-31(43-35)29(20-44)30-11-13-34(38)42-30;/h7-20H,1-6H3,(H-,40,41,42,43,44);/q-1;+2/p-1/b27-19-,28-19-,30-29-,31-29-,38-32+,38-34+,39-33+,39-35+;.
What are the key properties of copper 10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide-5-carbaldehyde?
copper 10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide-5-carbaldehyde has a molecular weight of 636.26 g/mol, XLogP of 8.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for copper 10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide-5-carbaldehyde is sourced from PubChem (CID 11319652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).