4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione

C46H26F6N2O2 — CID 134234005

IUPAC4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione
SMILESO=C1c2cccc(-n3c4ccccc4c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc43)c2C(=O)N1c1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C46H26F6N2O2/c47-45(48,49)30-22-24-31(37(26-30)46(50,51)52)29-21-23-35-34-15-7-8-19-38(34)53(40(35)25-29)39-20-10-18-36-41(39)44(56)54(43(36)55)42-32(27-11-3-1-4-12-27)16-9-17-33(42)28-13-5-2-6-14-28/h1-26H
InChIKeyRYKYUVOEJMFLOC-UHFFFAOYSA-N
MW752.71 g/mol
LogP12.62
Rot. Bonds5

About 4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione

4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione (PubChem CID 134234005) has the molecular formula C46H26F6N2O2 and a molecular weight of 752.71 g/mol. Its IUPAC name is 4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione
PubChem CID134234005
Molecular FormulaC46H26F6N2O2
Molecular Weight752.71 g/mol
Exact Mass752.19
IUPAC Name4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione
SMILESO=C1c2cccc(-n3c4ccccc4c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc43)c2C(=O)N1c1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C46H26F6N2O2/c47-45(48,49)30-22-24-31(37(26-30)46(50,51)52)29-21-23-35-34-15-7-8-19-38(34)53(40(35)25-29)39-20-10-18-36-41(39)44(56)54(43(36)55)42-32(27-11-3-1-4-12-27)16-9-17-33(42)28-13-5-2-6-14-28/h1-26H
InChIKeyRYKYUVOEJMFLOC-UHFFFAOYSA-N
XLogP12.62
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.71
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione with MolForge

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Related Compounds

C.I. Vat Brown 3
CID 8581
16H-Dinaphtho(2,3-a:2',3'-i)carbazole-5,10,15,17-tetraone, 6,9-dibenzamido-
CID 61305
Dinaphtho(2,3-i:2',3'-i')benzo(1,2-a:4,5-a')dicarbazole-5,7,12,17,19,24(6H,18H)-hexone
CID 75113
Benzamide, N,N'-(10,15,16,17-tetrahydro-5,10,15,17-tetraoxo-5H-dinaphtho(2,3-a:2',3'-i)carbazole-4,11-diyl)bis-
CID 75416
Carbazol-9-yl-(4-methylnaphthalen-1-yl)methanone
CID 71679266
4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 122191634
4-[2-fluoro-3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 122191636
4-[3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 122191638
4-[2-methyl-3-(3-oxo-1H-isoindol-2-yl)phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 141622000
US10266491, Example 170
CID 130362279
US10266491, Example 92
CID 130362293
US10266491, Example 168
CID 130362339

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione?
The IUPAC name of 4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione (CID 134234005) is 4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione?
The canonical SMILES for 4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione is O=C1c2cccc(-n3c4ccccc4c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc43)c2C(=O)N1c1c(-c2ccccc2)cccc1-c1ccccc1.
What is the InChIKey of 4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione?
The InChIKey is RYKYUVOEJMFLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26F6N2O2/c47-45(48,49)30-22-24-31(37(26-30)46(50,51)52)29-21-23-35-34-15-7-8-19-38(34)53(40(35)25-29)39-20-10-18-36-41(39)44(56)54(43(36)55)42-32(27-11-3-1-4-12-27)16-9-17-33(42)28-13-5-2-6-14-28/h1-26H.
What are the key properties of 4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione?
4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione has a molecular weight of 752.71 g/mol, XLogP of 12.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 134234005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).