4-[10,15,20-tris(4-carbamoylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide

C48H34N8O4 — CID 135483735

IUPAC4-[10,15,20-tris(4-carbamoylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide
SMILESNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(N)=O)cc4)c4ccc([nH]4)c(-c4ccc(C(N)=O)cc4)c4nc(c(-c5ccc(C(N)=O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C48H34N8O4/c49-45(57)29-9-1-25(2-10-29)41-33-17-19-35(53-33)42(26-3-11-30(12-4-26)46(50)58)37-21-23-39(55-37)44(28-7-15-32(16-8-28)48(52)60)40-24-22-38(56-40)43(36-20-18-34(41)54-36)27-5-13-31(14-6-27)47(51)59/h1-24,53,56H,(H2,49,57)(H2,50,58)(H2,51,59)(H2,52,60)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyMHESHTLHRQEHEH-LWQDQPMZSA-N
MW786.85 g/mol
LogP7.72
Rot. Bonds8

About 4-[10,15,20-tris(4-carbamoylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide

4-[10,15,20-tris(4-carbamoylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide (PubChem CID 135483735) has the molecular formula C48H34N8O4 and a molecular weight of 786.85 g/mol. Its IUPAC name is 4-[10,15,20-tris(4-carbamoylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide.

Molecular Properties

Compound Name4-[10,15,20-tris(4-carbamoylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide
PubChem CID135483735
Molecular FormulaC48H34N8O4
Molecular Weight786.85 g/mol
Exact Mass786.27
IUPAC Name4-[10,15,20-tris(4-carbamoylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide
SMILESNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(N)=O)cc4)c4ccc([nH]4)c(-c4ccc(C(N)=O)cc4)c4nc(c(-c5ccc(C(N)=O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C48H34N8O4/c49-45(57)29-9-1-25(2-10-29)41-33-17-19-35(53-33)42(26-3-11-30(12-4-26)46(50)58)37-21-23-39(55-37)44(28-7-15-32(16-8-28)48(52)60)40-24-22-38(56-40)43(36-20-18-34(41)54-36)27-5-13-31(14-6-27)47(51)59/h1-24,53,56H,(H2,49,57)(H2,50,58)(H2,51,59)(H2,52,60)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyMHESHTLHRQEHEH-LWQDQPMZSA-N
XLogP7.72
TPSA229.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.85
LogP ≤ 57.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[10,15,20-tris(4-carbamoylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide?
The IUPAC name of 4-[10,15,20-tris(4-carbamoylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide (CID 135483735) is 4-[10,15,20-tris(4-carbamoylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide.
What is the SMILES notation for 4-[10,15,20-tris(4-carbamoylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide?
The canonical SMILES for 4-[10,15,20-tris(4-carbamoylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide is NC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(N)=O)cc4)c4ccc([nH]4)c(-c4ccc(C(N)=O)cc4)c4nc(c(-c5ccc(C(N)=O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,15,20-tris(4-carbamoylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide?
The InChIKey is MHESHTLHRQEHEH-LWQDQPMZSA-N. The full InChI is InChI=1S/C48H34N8O4/c49-45(57)29-9-1-25(2-10-29)41-33-17-19-35(53-33)42(26-3-11-30(12-4-26)46(50)58)37-21-23-39(55-37)44(28-7-15-32(16-8-28)48(52)60)40-24-22-38(56-40)43(36-20-18-34(41)54-36)27-5-13-31(14-6-27)47(51)59/h1-24,53,56H,(H2,49,57)(H2,50,58)(H2,51,59)(H2,52,60)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-.
What are the key properties of 4-[10,15,20-tris(4-carbamoylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide?
4-[10,15,20-tris(4-carbamoylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide has a molecular weight of 786.85 g/mol, XLogP of 7.72, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15,20-tris(4-carbamoylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide is sourced from PubChem (CID 135483735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).