3,6-diphenyl-9-[2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-bis(trifluoromethyl)phenyl]carbazole

C104H64F6N4 — CID 118615020

About 3,6-diphenyl-9-[2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-bis(trifluoromethyl)phenyl]carbazole

3,6-diphenyl-9-[2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-bis(trifluoromethyl)phenyl]carbazole (PubChem CID 118615020) has the molecular formula C104H64F6N4 and a molecular weight of 1483.67 g/mol. Its IUPAC name is 3,6-diphenyl-9-[2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-bis(trifluoromethyl)phenyl]carbazole.

Molecular Properties

• Compound Name: 3,6-diphenyl-9-[2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-bis(trifluoromethyl)phenyl]carbazole
• PubChem CID: 118615020
• Molecular Formula: C104H64F6N4
• Molecular Weight: 1483.67 g/mol
• Exact Mass: 1482.50
• IUPAC Name: 3,6-diphenyl-9-[2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-bis(trifluoromethyl)phenyl]carbazole
• SMILES: FC(F)(F)c1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(C(F)(F)F)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
• InChI: InChI=1S/C104H64F6N4/c105-103(106,107)97-99(111-89-49-41-73(65-25-9-1-10-26-65)57-81(89)82-58-74(42-50-90(82)111)66-27-11-2-12-28-66)100(112-91-51-43-75(67-29-13-3-14-30-67)59-83(91)84-60-76(44-52-92(84)112)68-31-15-4-16-32-68)98(104(108,109)110)102(114-95-55-47-79(71-37-21-7-22-38-71)63-87(95)88-64-80(48-56-96(88)114)72-39-23-8-24-40-72)101(97)113-93-53-45-77(69-33-17-5-18-34-69)61-85(93)86-62-78(46-54-94(86)113)70-35-19-6-20-36-70/h1-64H
• InChIKey: FTIDYOHNCWJICT-UHFFFAOYSA-N
• XLogP: 29.45
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1483.67
LogP ≤ 5	29.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,6-diphenyl-9-[2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-bis(trifluoromethyl)phenyl]carbazole?

The IUPAC name of 3,6-diphenyl-9-[2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-bis(trifluoromethyl)phenyl]carbazole (CID 118615020) is 3,6-diphenyl-9-[2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-bis(trifluoromethyl)phenyl]carbazole.

What is the SMILES notation for 3,6-diphenyl-9-[2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-bis(trifluoromethyl)phenyl]carbazole?

The canonical SMILES for 3,6-diphenyl-9-[2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-bis(trifluoromethyl)phenyl]carbazole is FC(F)(F)c1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(C(F)(F)F)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.

What is the InChIKey of 3,6-diphenyl-9-[2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-bis(trifluoromethyl)phenyl]carbazole?

The InChIKey is FTIDYOHNCWJICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H64F6N4/c105-103(106,107)97-99(111-89-49-41-73(65-25-9-1-10-26-65)57-81(89)82-58-74(42-50-90(82)111)66-27-11-2-12-28-66)100(112-91-51-43-75(67-29-13-3-14-30-67)59-83(91)84-60-76(44-52-92(84)112)68-31-15-4-16-32-68)98(104(108,109)110)102(114-95-55-47-79(71-37-21-7-22-38-71)63-87(95)88-64-80(48-56-96(88)114)72-39-23-8-24-40-72)101(97)113-93-53-45-77(69-33-17-5-18-34-69)61-85(93)86-62-78(46-54-94(86)113)70-35-19-6-20-36-70/h1-64H.

What are the key properties of 3,6-diphenyl-9-[2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-bis(trifluoromethyl)phenyl]carbazole?

3,6-diphenyl-9-[2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-bis(trifluoromethyl)phenyl]carbazole has a molecular weight of 1483.67 g/mol, XLogP of 29.45, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-diphenyl-9-[2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-bis(trifluoromethyl)phenyl]carbazole is sourced from PubChem (CID 118615020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).