3-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)cyclohexa-3,5-diene-1,2-dione

C44H28N4O2 — CID 10651777

IUPAC3-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)cyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=CC=C(c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc2C=C4)C=C3)C1=O
InChIInChI=1S/C44H28N4O2/c49-39-18-10-17-30(44(39)50)43-37-25-23-35(47-37)41(28-13-6-2-7-14-28)33-21-19-31(45-33)40(27-11-4-1-5-12-27)32-20-22-34(46-32)42(29-15-8-3-9-16-29)36-24-26-38(43)48-36/h1-26,45-46H/b40-31-,40-32-,41-33-,41-35-,42-34-,42-36-,43-37-,43-38-
InChIKeyDWVRKHLGJAEZAM-JZEBFADFSA-N
MW644.73 g/mol
LogP9.75
Rot. Bonds4

About 3-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)cyclohexa-3,5-diene-1,2-dione

3-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)cyclohexa-3,5-diene-1,2-dione (PubChem CID 10651777) has the molecular formula C44H28N4O2 and a molecular weight of 644.73 g/mol. Its IUPAC name is 3-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)cyclohexa-3,5-diene-1,2-dione
PubChem CID10651777
Molecular FormulaC44H28N4O2
Molecular Weight644.73 g/mol
Exact Mass644.22
IUPAC Name3-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)cyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=CC=C(c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc2C=C4)C=C3)C1=O
InChIInChI=1S/C44H28N4O2/c49-39-18-10-17-30(44(39)50)43-37-25-23-35(47-37)41(28-13-6-2-7-14-28)33-21-19-31(45-33)40(27-11-4-1-5-12-27)32-20-22-34(46-32)42(29-15-8-3-9-16-29)36-24-26-38(43)48-36/h1-26,45-46H/b40-31-,40-32-,41-33-,41-35-,42-34-,42-36-,43-37-,43-38-
InChIKeyDWVRKHLGJAEZAM-JZEBFADFSA-N
XLogP9.75
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.73
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)cyclohexa-3,5-diene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
CID 175208777
CID 175208777
boric acid;manganese;5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 158544247
5,10,15-triphenyl-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135403354
4-[10,15-diphenyl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135431079
5,10,15-triphenyl-20-[4-[6-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]hexoxy]phenyl]-21,23-dihydroporphyrin
CID 101169177
5-bromo-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135425278
10,20-diphenyl-5,15-bis(trifluoromethyl)-21,22-dihydroporphyrin
CID 10723040
1-[4-[20-[4-(2,5-dioxopyrrol-1-yl)phenyl]-10,15-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl]pyrrole-2,5-dione
CID 136703643
4-(3-amino-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)naphthalene-1,2-dione
CID 136819322
5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin
CID 135870605

Frequently Asked Questions

What is the IUPAC name of 3-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)cyclohexa-3,5-diene-1,2-dione (CID 10651777) is 3-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)cyclohexa-3,5-diene-1,2-dione is O=C1C=CC=C(c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc2C=C4)C=C3)C1=O.
What is the InChIKey of 3-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is DWVRKHLGJAEZAM-JZEBFADFSA-N. The full InChI is InChI=1S/C44H28N4O2/c49-39-18-10-17-30(44(39)50)43-37-25-23-35(47-37)41(28-13-6-2-7-14-28)33-21-19-31(45-33)40(27-11-4-1-5-12-27)32-20-22-34(46-32)42(29-15-8-3-9-16-29)36-24-26-38(43)48-36/h1-26,45-46H/b40-31-,40-32-,41-33-,41-35-,42-34-,42-36-,43-37-,43-38-.
What are the key properties of 3-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)cyclohexa-3,5-diene-1,2-dione?
3-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 644.73 g/mol, XLogP of 9.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 10651777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).