4-[15-(4-formylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzaldehyde

C46H30N4O2 — CID 135494440

IUPAC4-[15-(4-formylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzaldehyde
SMILESO=Cc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccc(C=O)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C46H30N4O2/c51-27-29-11-15-33(16-12-29)45-39-23-19-35(47-39)43(31-7-3-1-4-8-31)36-20-24-40(48-36)46(34-17-13-30(28-52)14-18-34)42-26-22-38(50-42)44(32-9-5-2-6-10-32)37-21-25-41(45)49-37/h1-28,47,50H/b43-35-,43-36-,44-37-,44-38-,45-39-,45-41-,46-40-,46-42-
InChIKeyCVKBMQCHWDJMAJ-ZTRVSJDYSA-N
MW670.77 g/mol
LogP10.95
Rot. Bonds6

About 4-[15-(4-formylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzaldehyde

4-[15-(4-formylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzaldehyde (PubChem CID 135494440) has the molecular formula C46H30N4O2 and a molecular weight of 670.77 g/mol. Its IUPAC name is 4-[15-(4-formylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzaldehyde.

Molecular Properties

Compound Name4-[15-(4-formylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzaldehyde
PubChem CID135494440
Molecular FormulaC46H30N4O2
Molecular Weight670.77 g/mol
Exact Mass670.24
IUPAC Name4-[15-(4-formylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzaldehyde
SMILESO=Cc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccc(C=O)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C46H30N4O2/c51-27-29-11-15-33(16-12-29)45-39-23-19-35(47-39)43(31-7-3-1-4-8-31)36-20-24-40(48-36)46(34-17-13-30(28-52)14-18-34)42-26-22-38(50-42)44(32-9-5-2-6-10-32)37-21-25-41(45)49-37/h1-28,47,50H/b43-35-,43-36-,44-37-,44-38-,45-39-,45-41-,46-40-,46-42-
InChIKeyCVKBMQCHWDJMAJ-ZTRVSJDYSA-N
XLogP10.95
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.77
LogP ≤ 510.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[15-(4-formylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzaldehyde?
The IUPAC name of 4-[15-(4-formylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzaldehyde (CID 135494440) is 4-[15-(4-formylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzaldehyde.
What is the SMILES notation for 4-[15-(4-formylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzaldehyde?
The canonical SMILES for 4-[15-(4-formylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzaldehyde is O=Cc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccc(C=O)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[15-(4-formylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzaldehyde?
The InChIKey is CVKBMQCHWDJMAJ-ZTRVSJDYSA-N. The full InChI is InChI=1S/C46H30N4O2/c51-27-29-11-15-33(16-12-29)45-39-23-19-35(47-39)43(31-7-3-1-4-8-31)36-20-24-40(48-36)46(34-17-13-30(28-52)14-18-34)42-26-22-38(50-42)44(32-9-5-2-6-10-32)37-21-25-41(45)49-37/h1-28,47,50H/b43-35-,43-36-,44-37-,44-38-,45-39-,45-41-,46-40-,46-42-.
What are the key properties of 4-[15-(4-formylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzaldehyde?
4-[15-(4-formylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzaldehyde has a molecular weight of 670.77 g/mol, XLogP of 10.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-(4-formylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzaldehyde is sourced from PubChem (CID 135494440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).