methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate

C72H52N6O4 — CID 139261960

About methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate

methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 139261960) has the molecular formula C72H52N6O4 and a molecular weight of 1065.25 g/mol. Its IUPAC name is methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
• PubChem CID: 139261960
• Molecular Formula: C72H52N6O4
• Molecular Weight: 1065.25 g/mol
• Exact Mass: 1064.41
• IUPAC Name: methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4ccc([nH]4)c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4nc(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C72H52N6O4/c1-81-71(79)51-27-23-47(24-28-51)67-59-39-40-60(73-59)68(48-25-29-52(30-26-48)72(80)82-2)62-42-44-64(75-62)70(50-33-37-58(38-34-50)78(55-19-11-5-12-20-55)56-21-13-6-14-22-56)66-46-45-65(76-66)69(63-43-41-61(67)74-63)49-31-35-57(36-32-49)77(53-15-7-3-8-16-53)54-17-9-4-10-18-54/h3-46,74-75H,1-2H3/b67-59-,67-61-,68-60-,68-62-,69-63-,69-65-,70-64-,70-66-
• InChIKey: OZLJTJVXVZDZOT-ZZRUOVIGSA-N
• XLogP: 17.84
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.25
LogP ≤ 5	17.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate?

The IUPAC name of methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate (CID 139261960) is methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate.

What is the SMILES notation for methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate?

The canonical SMILES for methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate is COC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4ccc([nH]4)c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4nc(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate?

The InChIKey is OZLJTJVXVZDZOT-ZZRUOVIGSA-N. The full InChI is InChI=1S/C72H52N6O4/c1-81-71(79)51-27-23-47(24-28-51)67-59-39-40-60(73-59)68(48-25-29-52(30-26-48)72(80)82-2)62-42-44-64(75-62)70(50-33-37-58(38-34-50)78(55-19-11-5-12-20-55)56-21-13-6-14-22-56)66-46-45-65(76-66)69(63-43-41-61(67)74-63)49-31-35-57(36-32-49)77(53-15-7-3-8-16-53)54-17-9-4-10-18-54/h3-46,74-75H,1-2H3/b67-59-,67-61-,68-60-,68-62-,69-63-,69-65-,70-64-,70-66-.

What are the key properties of methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate?

methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 1065.25 g/mol, XLogP of 17.84, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 139261960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).