4-methyl-7-[1-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]triazol-4-yl]chromen-2-one

C56H37N7O2 — CID 137081557

About 4-methyl-7-[1-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]triazol-4-yl]chromen-2-one

4-methyl-7-[1-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]triazol-4-yl]chromen-2-one (PubChem CID 137081557) has the molecular formula C56H37N7O2 and a molecular weight of 839.96 g/mol. Its IUPAC name is 4-methyl-7-[1-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]triazol-4-yl]chromen-2-one.

Molecular Properties

• Compound Name: 4-methyl-7-[1-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]triazol-4-yl]chromen-2-one
• PubChem CID: 137081557
• Molecular Formula: C56H37N7O2
• Molecular Weight: 839.96 g/mol
• Exact Mass: 839.30
• IUPAC Name: 4-methyl-7-[1-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]triazol-4-yl]chromen-2-one
• SMILES: Cc1cc(=O)oc2cc(-c3cn(-c4ccc(-c5c6nc(c(-c7ccccc7)c7ccc([nH]7)c(-c7ccccc7)c7nc(c(-c8ccccc8)c8ccc5[nH]8)C=C7)C=C6)cc4)nn3)ccc12
• InChI: InChI=1S/C56H37N7O2/c1-34-31-52(64)65-51-32-39(19-22-41(34)51)50-33-63(62-61-50)40-20-17-38(18-21-40)56-48-29-27-46(59-48)54(36-13-7-3-8-14-36)44-25-23-42(57-44)53(35-11-5-2-6-12-35)43-24-26-45(58-43)55(37-15-9-4-10-16-37)47-28-30-49(56)60-47/h2-33,57,60H,1H3/b53-42-,53-43-,54-44-,54-46-,55-45-,55-47-,56-48-,56-49-
• InChIKey: PJIDZJPFRIZFJN-NIZKSVDQSA-N
• XLogP: 12.99
• TPSA: 118.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.96
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[1-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]triazol-4-yl]chromen-2-one?

The IUPAC name of 4-methyl-7-[1-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]triazol-4-yl]chromen-2-one (CID 137081557) is 4-methyl-7-[1-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]triazol-4-yl]chromen-2-one.

What is the SMILES notation for 4-methyl-7-[1-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]triazol-4-yl]chromen-2-one?

The canonical SMILES for 4-methyl-7-[1-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]triazol-4-yl]chromen-2-one is Cc1cc(=O)oc2cc(-c3cn(-c4ccc(-c5c6nc(c(-c7ccccc7)c7ccc([nH]7)c(-c7ccccc7)c7nc(c(-c8ccccc8)c8ccc5[nH]8)C=C7)C=C6)cc4)nn3)ccc12.

What is the InChIKey of 4-methyl-7-[1-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]triazol-4-yl]chromen-2-one?

The InChIKey is PJIDZJPFRIZFJN-NIZKSVDQSA-N. The full InChI is InChI=1S/C56H37N7O2/c1-34-31-52(64)65-51-32-39(19-22-41(34)51)50-33-63(62-61-50)40-20-17-38(18-21-40)56-48-29-27-46(59-48)54(36-13-7-3-8-14-36)44-25-23-42(57-44)53(35-11-5-2-6-12-35)43-24-26-45(58-43)55(37-15-9-4-10-16-37)47-28-30-49(56)60-47/h2-33,57,60H,1H3/b53-42-,53-43-,54-44-,54-46-,55-45-,55-47-,56-48-,56-49-.

What are the key properties of 4-methyl-7-[1-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]triazol-4-yl]chromen-2-one?

4-methyl-7-[1-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]triazol-4-yl]chromen-2-one has a molecular weight of 839.96 g/mol, XLogP of 12.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-7-[1-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]triazol-4-yl]chromen-2-one is sourced from PubChem (CID 137081557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).