2,3-dibromo-5-(trifluoromethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione

C54H41Br2F3N4O2 — CID 135406737

IUPAC2,3-dibromo-5-(trifluoromethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(C4CCC(C5=C(C(F)(F)F)C(=O)C(Br)=C(Br)C5=O)CC4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C54H41Br2F3N4O2/c1-28-4-10-31(11-5-28)44-36-20-22-38(60-36)45(32-12-6-29(2)7-13-32)40-24-26-42(62-40)47(34-16-18-35(19-17-34)48-49(54(57,58)59)53(65)51(56)50(55)52(48)64)43-27-25-41(63-43)46(39-23-21-37(44)61-39)33-14-8-30(3)9-15-33/h4-15,20-27,34-35,60,63H,16-19H2,1-3H3/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
InChIKeyKLKFPWCFIUJRDO-ZQANTMHOSA-N
MW994.75 g/mol
LogP14.87
Rot. Bonds5

About 2,3-dibromo-5-(trifluoromethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione

2,3-dibromo-5-(trifluoromethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 135406737) has the molecular formula C54H41Br2F3N4O2 and a molecular weight of 994.75 g/mol. Its IUPAC name is 2,3-dibromo-5-(trifluoromethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dibromo-5-(trifluoromethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID135406737
Molecular FormulaC54H41Br2F3N4O2
Molecular Weight994.75 g/mol
Exact Mass992.15
IUPAC Name2,3-dibromo-5-(trifluoromethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(C4CCC(C5=C(C(F)(F)F)C(=O)C(Br)=C(Br)C5=O)CC4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C54H41Br2F3N4O2/c1-28-4-10-31(11-5-28)44-36-20-22-38(60-36)45(32-12-6-29(2)7-13-32)40-24-26-42(62-40)47(34-16-18-35(19-17-34)48-49(54(57,58)59)53(65)51(56)50(55)52(48)64)43-27-25-41(63-43)46(39-23-21-37(44)61-39)33-14-8-30(3)9-15-33/h4-15,20-27,34-35,60,63H,16-19H2,1-3H3/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
InChIKeyKLKFPWCFIUJRDO-ZQANTMHOSA-N
XLogP14.87
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.75
LogP ≤ 514.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2,3-dibromo-5-(trifluoromethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

meso-Tetra(4-carboxamidophenyl)porphine
CID 135483735
N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]hexadecanamide
CID 136900264
N-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)hexadecanamide
CID 162675809
5-(4-Formylphenyl)-10,15,20-triphenyl-21H,23H-porphine
CID 135800970
Benzaldehyde, 4,4'-(10,20-diphenyl-21H,23H-porphine-5,15-diyl)bis-
CID 135494440
4,4',4'',4'''-(21H,23H-Porphine-5,10,15,20-tetrayl)tetrakis[benzaldehyde]
CID 135496651
4-(10,15,20-Triphenyl-21,23-dihydroporphyrin-5-yl)benzamide
CID 139213731
1-[5-[[5-[[5-[2-[3-acetyl-5-[[5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 123180968
3,1-meso-Tetrakis(2-hexanamidophenyl)porphyrin
CID 136070045
2,2,2-Trifluoro-1-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)ethanone
CID 136090712
2,2,2-Trifluoro-1-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)ethanone
CID 136161275
2,2,2-Trifluoro-1-(3,5,7,8-tetraphenyl-21,23-dihydroporphyrin-2-yl)ethanone
CID 136335302

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-(trifluoromethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dibromo-5-(trifluoromethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione (CID 135406737) is 2,3-dibromo-5-(trifluoromethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dibromo-5-(trifluoromethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dibromo-5-(trifluoromethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(C4CCC(C5=C(C(F)(F)F)C(=O)C(Br)=C(Br)C5=O)CC4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 2,3-dibromo-5-(trifluoromethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is KLKFPWCFIUJRDO-ZQANTMHOSA-N. The full InChI is InChI=1S/C54H41Br2F3N4O2/c1-28-4-10-31(11-5-28)44-36-20-22-38(60-36)45(32-12-6-29(2)7-13-32)40-24-26-42(62-40)47(34-16-18-35(19-17-34)48-49(54(57,58)59)53(65)51(56)50(55)52(48)64)43-27-25-41(63-43)46(39-23-21-37(44)61-39)33-14-8-30(3)9-15-33/h4-15,20-27,34-35,60,63H,16-19H2,1-3H3/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-.
What are the key properties of 2,3-dibromo-5-(trifluoromethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione?
2,3-dibromo-5-(trifluoromethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 994.75 g/mol, XLogP of 14.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-(trifluoromethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]cyclohexyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 135406737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).