copper 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde

C45H28CuN4O — CID 14603904

IUPACcopper 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde
SMILESO=Cc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Cu+2]
InChIInChI=1S/C45H29N4O.Cu/c50-28-29-16-18-33(19-17-29)45-40-26-24-38(48-40)43(31-12-6-2-7-13-31)36-22-20-34(46-36)42(30-10-4-1-5-11-30)35-21-23-37(47-35)44(32-14-8-3-9-15-32)39-25-27-41(45)49-39;/h1-28H,(H-,46,47,48,49,50);/q-1;+2/p-1/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-;
InChIKeyAFQYUSFXAVJRIZ-RORYYHOOSA-M
MW704.29 g/mol
LogP10.39
Rot. Bonds5

About copper 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde

copper 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde (PubChem CID 14603904) has the molecular formula C45H28CuN4O and a molecular weight of 704.29 g/mol. Its IUPAC name is copper 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde.

Molecular Properties

Compound Namecopper 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde
PubChem CID14603904
Molecular FormulaC45H28CuN4O
Molecular Weight704.29 g/mol
Exact Mass703.16
IUPAC Namecopper 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde
SMILESO=Cc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Cu+2]
InChIInChI=1S/C45H29N4O.Cu/c50-28-29-16-18-33(19-17-29)45-40-26-24-38(48-40)43(31-12-6-2-7-13-31)36-22-20-34(46-36)42(30-10-4-1-5-11-30)35-21-23-37(47-35)44(32-14-8-3-9-15-32)39-25-27-41(45)49-39;/h1-28H,(H-,46,47,48,49,50);/q-1;+2/p-1/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-;
InChIKeyAFQYUSFXAVJRIZ-RORYYHOOSA-M
XLogP10.39
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.29
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of copper 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde?
The IUPAC name of copper 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde (CID 14603904) is copper 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde.
What is the SMILES notation for copper 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde?
The canonical SMILES for copper 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde is O=Cc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Cu+2].
What is the InChIKey of copper 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde?
The InChIKey is AFQYUSFXAVJRIZ-RORYYHOOSA-M. The full InChI is InChI=1S/C45H29N4O.Cu/c50-28-29-16-18-33(19-17-29)45-40-26-24-38(48-40)43(31-12-6-2-7-13-31)36-22-20-34(46-36)42(30-10-4-1-5-11-30)35-21-23-37(47-35)44(32-14-8-3-9-15-32)39-25-27-41(45)49-39;/h1-28H,(H-,46,47,48,49,50);/q-1;+2/p-1/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-;.
What are the key properties of copper 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde?
copper 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde has a molecular weight of 704.29 g/mol, XLogP of 10.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for copper 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde is sourced from PubChem (CID 14603904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).