methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,24-dihydroporphyrin-5-yl]benzoate

C52H38N4O8 — CID 5382014

IUPACmethyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,24-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C52H38N4O8/c1-61-49(57)33-13-5-29(6-14-33)45-37-21-23-39(53-37)46(30-7-15-34(16-8-30)50(58)62-2)41-25-27-43(55-41)48(32-11-19-36(20-12-32)52(60)64-4)44-28-26-42(56-44)47(40-24-22-38(45)54-40)31-9-17-35(18-10-31)51(59)63-3/h5-28,53-54H,1-4H3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-
InChIKeyJKLAWXSSHNRWMU-PJEPRTEXSA-N
MW846.90 g/mol
LogP10.47
Rot. Bonds8

About methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,24-dihydroporphyrin-5-yl]benzoate

methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,24-dihydroporphyrin-5-yl]benzoate (PubChem CID 5382014) has the molecular formula C52H38N4O8 and a molecular weight of 846.90 g/mol. Its IUPAC name is methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,24-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,24-dihydroporphyrin-5-yl]benzoate
PubChem CID5382014
Molecular FormulaC52H38N4O8
Molecular Weight846.90 g/mol
Exact Mass846.27
IUPAC Namemethyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,24-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C52H38N4O8/c1-61-49(57)33-13-5-29(6-14-33)45-37-21-23-39(53-37)46(30-7-15-34(16-8-30)50(58)62-2)41-25-27-43(55-41)48(32-11-19-36(20-12-32)52(60)64-4)44-28-26-42(56-44)47(40-24-22-38(45)54-40)31-9-17-35(18-10-31)51(59)63-3/h5-28,53-54H,1-4H3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-
InChIKeyJKLAWXSSHNRWMU-PJEPRTEXSA-N
XLogP10.47
TPSA162.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.90
LogP ≤ 510.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,24-dihydroporphyrin-5-yl]benzoate?
The IUPAC name of methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,24-dihydroporphyrin-5-yl]benzoate (CID 5382014) is methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,24-dihydroporphyrin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,24-dihydroporphyrin-5-yl]benzoate?
The canonical SMILES for methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,24-dihydroporphyrin-5-yl]benzoate is COC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc2C=C4)C=C3)cc1.
What is the InChIKey of methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,24-dihydroporphyrin-5-yl]benzoate?
The InChIKey is JKLAWXSSHNRWMU-PJEPRTEXSA-N. The full InChI is InChI=1S/C52H38N4O8/c1-61-49(57)33-13-5-29(6-14-33)45-37-21-23-39(53-37)46(30-7-15-34(16-8-30)50(58)62-2)41-25-27-43(55-41)48(32-11-19-36(20-12-32)52(60)64-4)44-28-26-42(56-44)47(40-24-22-38(45)54-40)31-9-17-35(18-10-31)51(59)63-3/h5-28,53-54H,1-4H3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-.
What are the key properties of methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,24-dihydroporphyrin-5-yl]benzoate?
methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,24-dihydroporphyrin-5-yl]benzoate has a molecular weight of 846.90 g/mol, XLogP of 10.47, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,24-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 5382014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).