3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile

C91H88N6 — CID 155797997

About 3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile

3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile (PubChem CID 155797997) has the molecular formula C91H88N6 and a molecular weight of 1265.75 g/mol. Its IUPAC name is 3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
• PubChem CID: 155797997
• Molecular Formula: C91H88N6
• Molecular Weight: 1265.75 g/mol
• Exact Mass: 1264.71
• IUPAC Name: 3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C91H88N6/c1-86(2,3)54-35-41-75-64(47-54)65-48-55(87(4,5)6)36-42-76(65)93(75)81-70(53-92)82(94-77-43-37-56(88(7,8)9)49-66(77)67-50-57(89(10,11)12)38-44-78(67)94)84(96-73-33-25-21-29-62(73)63-30-22-26-34-74(63)96)85(83(81)95-71-31-23-19-27-60(71)61-28-20-24-32-72(61)95)97-79-45-39-58(90(13,14)15)51-68(79)69-52-59(91(16,17)18)40-46-80(69)97/h19-52H,1-18H3
• InChIKey: XOCITWWQQSAHER-UHFFFAOYSA-N
• XLogP: 24.83
• TPSA: 48.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1265.75
LogP ≤ 5	24.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile?

The IUPAC name of 3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile (CID 155797997) is 3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile.

What is the SMILES notation for 3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile?

The canonical SMILES for 3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile?

The InChIKey is XOCITWWQQSAHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H88N6/c1-86(2,3)54-35-41-75-64(47-54)65-48-55(87(4,5)6)36-42-76(65)93(75)81-70(53-92)82(94-77-43-37-56(88(7,8)9)49-66(77)67-50-57(89(10,11)12)38-44-78(67)94)84(96-73-33-25-21-29-62(73)63-30-22-26-34-74(63)96)85(83(81)95-71-31-23-19-27-60(71)61-28-20-24-32-72(61)95)97-79-45-39-58(90(13,14)15)51-68(79)69-52-59(91(16,17)18)40-46-80(69)97/h19-52H,1-18H3.

What are the key properties of 3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile?

3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile has a molecular weight of 1265.75 g/mol, XLogP of 24.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 155797997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).