methyl 3-[7,12,20-tribenzoyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoate

C53H46N4O7 — CID 135404896

About methyl 3-[7,12,20-tribenzoyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoate

methyl 3-[7,12,20-tribenzoyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoate (PubChem CID 135404896) has the molecular formula C53H46N4O7 and a molecular weight of 850.97 g/mol. Its IUPAC name is methyl 3-[7,12,20-tribenzoyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[7,12,20-tribenzoyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoate
• PubChem CID: 135404896
• Molecular Formula: C53H46N4O7
• Molecular Weight: 850.97 g/mol
• Exact Mass: 850.34
• IUPAC Name: methyl 3-[7,12,20-tribenzoyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoate
• SMILES: COC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(c(CCC(=O)OC)c5C)c(C(=O)c5ccccc5)c1n2)C(C(=O)c1ccccc1)=C4C)c(C(=O)c1ccccc1)c3C
• InChI: InChI=1S/C53H46N4O7/c1-29-36(22-24-44(58)63-5)49-48(53(62)35-20-14-9-15-21-35)50-37(23-25-45(59)64-6)30(2)39(57-50)27-42-47(52(61)34-18-12-8-13-19-34)32(4)41(55-42)28-43-46(51(60)33-16-10-7-11-17-33)31(3)40(54-43)26-38(29)56-49/h7-21,26-28,54,57H,22-25H2,1-6H3/b38-26-,39-27-,40-26-,41-28-,42-27-,43-28-,49-48+,50-48+
• InChIKey: IZSWJSMTTIJPDQ-WSMXDPSHSA-N
• XLogP: 10.20
• TPSA: 161.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.97
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7,12,20-tribenzoyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoate?

The IUPAC name of methyl 3-[7,12,20-tribenzoyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoate (CID 135404896) is methyl 3-[7,12,20-tribenzoyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[7,12,20-tribenzoyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoate?

The canonical SMILES for methyl 3-[7,12,20-tribenzoyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoate is COC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(c(CCC(=O)OC)c5C)c(C(=O)c5ccccc5)c1n2)C(C(=O)c1ccccc1)=C4C)c(C(=O)c1ccccc1)c3C.

What is the InChIKey of methyl 3-[7,12,20-tribenzoyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoate?

The InChIKey is IZSWJSMTTIJPDQ-WSMXDPSHSA-N. The full InChI is InChI=1S/C53H46N4O7/c1-29-36(22-24-44(58)63-5)49-48(53(62)35-20-14-9-15-21-35)50-37(23-25-45(59)64-6)30(2)39(57-50)27-42-47(52(61)34-18-12-8-13-19-34)32(4)41(55-42)28-43-46(51(60)33-16-10-7-11-17-33)31(3)40(54-43)26-38(29)56-49/h7-21,26-28,54,57H,22-25H2,1-6H3/b38-26-,39-27-,40-26-,41-28-,42-27-,43-28-,49-48+,50-48+.

What are the key properties of methyl 3-[7,12,20-tribenzoyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoate?

methyl 3-[7,12,20-tribenzoyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoate has a molecular weight of 850.97 g/mol, XLogP of 10.20, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[7,12,20-tribenzoyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 135404896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).