3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]-9-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]carbazole

C94H103F6N — CID 169284714

About 3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]-9-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]carbazole

3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]-9-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]carbazole (PubChem CID 169284714) has the molecular formula C94H103F6N and a molecular weight of 1360.85 g/mol. Its IUPAC name is 3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]-9-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]-9-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]carbazole
• PubChem CID: 169284714
• Molecular Formula: C94H103F6N
• Molecular Weight: 1360.85 g/mol
• Exact Mass: 1359.80
• IUPAC Name: 3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]-9-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]carbazole
• SMILES: CC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3ccc4c(c3)c3cc(-c5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c5)ccc3n4-c3ccccc3-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C94H103F6N/c1-85(2,3)69-39-64(40-70(51-69)86(4,5)6)60-33-58(34-61(37-60)65-41-71(87(7,8)9)52-72(42-65)88(10,11)12)56-29-31-83-80(49-56)81-50-57(30-32-84(81)101(83)82-28-26-25-27-79(82)68-47-77(93(95,96)97)55-78(48-68)94(98,99)100)59-35-62(66-43-73(89(13,14)15)53-74(44-66)90(16,17)18)38-63(36-59)67-45-75(91(19,20)21)54-76(46-67)92(22,23)24/h25-55H,1-24H3
• InChIKey: ZITNDEQATFBYPJ-UHFFFAOYSA-N
• XLogP: 28.87
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1360.85
LogP ≤ 5	28.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]-9-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]carbazole?

The IUPAC name of 3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]-9-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]carbazole (CID 169284714) is 3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]-9-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]carbazole.

What is the SMILES notation for 3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]-9-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]carbazole?

The canonical SMILES for 3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]-9-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]carbazole is CC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3ccc4c(c3)c3cc(-c5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c5)ccc3n4-c3ccccc3-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)cc(C(C)(C)C)c1.

What is the InChIKey of 3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]-9-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]carbazole?

The InChIKey is ZITNDEQATFBYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H103F6N/c1-85(2,3)69-39-64(40-70(51-69)86(4,5)6)60-33-58(34-61(37-60)65-41-71(87(7,8)9)52-72(42-65)88(10,11)12)56-29-31-83-80(49-56)81-50-57(30-32-84(81)101(83)82-28-26-25-27-79(82)68-47-77(93(95,96)97)55-78(48-68)94(98,99)100)59-35-62(66-43-73(89(13,14)15)53-74(44-66)90(16,17)18)38-63(36-59)67-45-75(91(19,20)21)54-76(46-67)92(22,23)24/h25-55H,1-24H3.

What are the key properties of 3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]-9-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]carbazole?

3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]-9-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]carbazole has a molecular weight of 1360.85 g/mol, XLogP of 28.87, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]-9-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]carbazole is sourced from PubChem (CID 169284714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).