4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzaldehyde

C45H30N4O — CID 135800970

IUPAC4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzaldehyde
SMILESO=Cc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C45H30N4O/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/h1-28,46,49H/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-
InChIKeyICUCVEDZZXQQMZ-HIXPDHBDSA-N
MW642.76 g/mol
LogP11.14
Rot. Bonds5

About 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzaldehyde

4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzaldehyde (PubChem CID 135800970) has the molecular formula C45H30N4O and a molecular weight of 642.76 g/mol. Its IUPAC name is 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzaldehyde.

Molecular Properties

Compound Name4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzaldehyde
PubChem CID135800970
Molecular FormulaC45H30N4O
Molecular Weight642.76 g/mol
Exact Mass642.24
IUPAC Name4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzaldehyde
SMILESO=Cc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C45H30N4O/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/h1-28,46,49H/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-
InChIKeyICUCVEDZZXQQMZ-HIXPDHBDSA-N
XLogP11.14
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 511.14
H-Bond Donors ≤ 52
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 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzaldehyde?
The IUPAC name of 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzaldehyde (CID 135800970) is 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzaldehyde.
What is the SMILES notation for 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzaldehyde?
The canonical SMILES for 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzaldehyde is O=Cc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzaldehyde?
The InChIKey is ICUCVEDZZXQQMZ-HIXPDHBDSA-N. The full InChI is InChI=1S/C45H30N4O/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/h1-28,46,49H/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-.
What are the key properties of 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzaldehyde?
4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzaldehyde has a molecular weight of 642.76 g/mol, XLogP of 11.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzaldehyde is sourced from PubChem (CID 135800970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).