9-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[2-(3,6-dimethylcarbazol-9-yl)-4-methylphenyl]phenyl]-3,6-dimethylcarbazole

C49H36F6N2 — CID 163990430

About 9-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[2-(3,6-dimethylcarbazol-9-yl)-4-methylphenyl]phenyl]-3,6-dimethylcarbazole

9-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[2-(3,6-dimethylcarbazol-9-yl)-4-methylphenyl]phenyl]-3,6-dimethylcarbazole (PubChem CID 163990430) has the molecular formula C49H36F6N2 and a molecular weight of 766.83 g/mol. Its IUPAC name is 9-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[2-(3,6-dimethylcarbazol-9-yl)-4-methylphenyl]phenyl]-3,6-dimethylcarbazole.

Molecular Properties

• Compound Name: 9-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[2-(3,6-dimethylcarbazol-9-yl)-4-methylphenyl]phenyl]-3,6-dimethylcarbazole
• PubChem CID: 163990430
• Molecular Formula: C49H36F6N2
• Molecular Weight: 766.83 g/mol
• Exact Mass: 766.28
• IUPAC Name: 9-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[2-(3,6-dimethylcarbazol-9-yl)-4-methylphenyl]phenyl]-3,6-dimethylcarbazole
• SMILES: Cc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)ccc2-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1
• InChI: InChI=1S/C49H36F6N2/c1-27-7-15-42-36(20-27)37-21-28(2)8-16-43(37)56(42)46-19-11-32(34-14-12-33(48(50,51)52)26-41(34)49(53,54)55)25-40(46)35-13-6-31(5)24-47(35)57-44-17-9-29(3)22-38(44)39-23-30(4)10-18-45(39)57/h6-26H,1-5H3
• InChIKey: UADIRHTXEODGIJ-UHFFFAOYSA-N
• XLogP: 14.79
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.83
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[2-(3,6-dimethylcarbazol-9-yl)-4-methylphenyl]phenyl]-3,6-dimethylcarbazole?

The IUPAC name of 9-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[2-(3,6-dimethylcarbazol-9-yl)-4-methylphenyl]phenyl]-3,6-dimethylcarbazole (CID 163990430) is 9-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[2-(3,6-dimethylcarbazol-9-yl)-4-methylphenyl]phenyl]-3,6-dimethylcarbazole.

What is the SMILES notation for 9-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[2-(3,6-dimethylcarbazol-9-yl)-4-methylphenyl]phenyl]-3,6-dimethylcarbazole?

The canonical SMILES for 9-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[2-(3,6-dimethylcarbazol-9-yl)-4-methylphenyl]phenyl]-3,6-dimethylcarbazole is Cc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)ccc2-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1.

What is the InChIKey of 9-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[2-(3,6-dimethylcarbazol-9-yl)-4-methylphenyl]phenyl]-3,6-dimethylcarbazole?

The InChIKey is UADIRHTXEODGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36F6N2/c1-27-7-15-42-36(20-27)37-21-28(2)8-16-43(37)56(42)46-19-11-32(34-14-12-33(48(50,51)52)26-41(34)49(53,54)55)25-40(46)35-13-6-31(5)24-47(35)57-44-17-9-29(3)22-38(44)39-23-30(4)10-18-45(39)57/h6-26H,1-5H3.

What are the key properties of 9-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[2-(3,6-dimethylcarbazol-9-yl)-4-methylphenyl]phenyl]-3,6-dimethylcarbazole?

9-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[2-(3,6-dimethylcarbazol-9-yl)-4-methylphenyl]phenyl]-3,6-dimethylcarbazole has a molecular weight of 766.83 g/mol, XLogP of 14.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[2-(3,6-dimethylcarbazol-9-yl)-4-methylphenyl]phenyl]-3,6-dimethylcarbazole is sourced from PubChem (CID 163990430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).