4-[15-(4-formylphenyl)-10,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde

C46H32N4O2 — CID 91411303

IUPAC4-[15-(4-formylphenyl)-10,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde
SMILESO=Cc1ccc(C2=c3ccc([nH]3)=C(c3ccccc3)c3ccc([nH]3)C(c3ccc(C=O)cc3)=c3ccc([nH]3)=C(c3ccccc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C46H32N4O2/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
InChIKeyCIGFVTCDLWDPTA-UHFFFAOYSA-N
MW672.79 g/mol
LogP5.93
Rot. Bonds6

About 4-[15-(4-formylphenyl)-10,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde

4-[15-(4-formylphenyl)-10,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde (PubChem CID 91411303) has the molecular formula C46H32N4O2 and a molecular weight of 672.79 g/mol. Its IUPAC name is 4-[15-(4-formylphenyl)-10,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde.

Molecular Properties

Compound Name4-[15-(4-formylphenyl)-10,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde
PubChem CID91411303
Molecular FormulaC46H32N4O2
Molecular Weight672.79 g/mol
Exact Mass672.25
IUPAC Name4-[15-(4-formylphenyl)-10,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde
SMILESO=Cc1ccc(C2=c3ccc([nH]3)=C(c3ccccc3)c3ccc([nH]3)C(c3ccc(C=O)cc3)=c3ccc([nH]3)=C(c3ccccc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C46H32N4O2/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
InChIKeyCIGFVTCDLWDPTA-UHFFFAOYSA-N
XLogP5.93
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde?
The IUPAC name of 4-[15-(4-formylphenyl)-10,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde (CID 91411303) is 4-[15-(4-formylphenyl)-10,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde.
What is the SMILES notation for 4-[15-(4-formylphenyl)-10,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde?
The canonical SMILES for 4-[15-(4-formylphenyl)-10,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde is O=Cc1ccc(C2=c3ccc([nH]3)=C(c3ccccc3)c3ccc([nH]3)C(c3ccc(C=O)cc3)=c3ccc([nH]3)=C(c3ccccc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 4-[15-(4-formylphenyl)-10,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde?
The InChIKey is CIGFVTCDLWDPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4O2/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.
What are the key properties of 4-[15-(4-formylphenyl)-10,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde?
4-[15-(4-formylphenyl)-10,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde has a molecular weight of 672.79 g/mol, XLogP of 5.93, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-(4-formylphenyl)-10,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde is sourced from PubChem (CID 91411303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).