methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzoate

C48H34N4O4 — CID 136742195

IUPACmethyl 4-[15-(4-methoxycarbonylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C48H34N4O4/c1-55-47(53)33-17-13-31(14-18-33)45-39-25-21-35(49-39)43(29-9-5-3-6-10-29)37-23-27-41(51-37)46(32-15-19-34(20-16-32)48(54)56-2)42-28-24-38(52-42)44(30-11-7-4-8-12-30)36-22-26-40(45)50-36/h3-28,49,52H,1-2H3/b43-35-,43-37-,44-36-,44-38-,45-39-,45-40-,46-41-,46-42-
InChIKeyPCBSSHXGDJTMIQ-IWLVSUONSA-N
MW730.82 g/mol
LogP10.90
Rot. Bonds6

About methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzoate

methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 136742195) has the molecular formula C48H34N4O4 and a molecular weight of 730.82 g/mol. Its IUPAC name is methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[15-(4-methoxycarbonylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzoate
PubChem CID136742195
Molecular FormulaC48H34N4O4
Molecular Weight730.82 g/mol
Exact Mass730.26
IUPAC Namemethyl 4-[15-(4-methoxycarbonylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C48H34N4O4/c1-55-47(53)33-17-13-31(14-18-33)45-39-25-21-35(49-39)43(29-9-5-3-6-10-29)37-23-27-41(51-37)46(32-15-19-34(20-16-32)48(54)56-2)42-28-24-38(52-42)44(30-11-7-4-8-12-30)36-22-26-40(45)50-36/h3-28,49,52H,1-2H3/b43-35-,43-37-,44-36-,44-38-,45-39-,45-40-,46-41-,46-42-
InChIKeyPCBSSHXGDJTMIQ-IWLVSUONSA-N
XLogP10.90
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.82
LogP ≤ 510.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzoate?
The IUPAC name of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzoate (CID 136742195) is methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzoate?
The canonical SMILES for methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzoate is COC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzoate?
The InChIKey is PCBSSHXGDJTMIQ-IWLVSUONSA-N. The full InChI is InChI=1S/C48H34N4O4/c1-55-47(53)33-17-13-31(14-18-33)45-39-25-21-35(49-39)43(29-9-5-3-6-10-29)37-23-27-41(51-37)46(32-15-19-34(20-16-32)48(54)56-2)42-28-24-38(52-42)44(30-11-7-4-8-12-30)36-22-26-40(45)50-36/h3-28,49,52H,1-2H3/b43-35-,43-37-,44-36-,44-38-,45-39-,45-40-,46-41-,46-42-.
What are the key properties of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzoate?
methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 730.82 g/mol, XLogP of 10.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 136742195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).