5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile

C95H99N7 — CID 166806875

About 5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile

5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 166806875) has the molecular formula C95H99N7 and a molecular weight of 1338.89 g/mol. Its IUPAC name is 5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
• PubChem CID: 166806875
• Molecular Formula: C95H99N7
• Molecular Weight: 1338.89 g/mol
• Exact Mass: 1337.80
• IUPAC Name: 5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
• 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(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-c2cc(C#N)cc(C#N)c2)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
• InChI: InChI=1S/C95H99N7/c1-88(2,3)58-25-33-75-66(44-58)67-45-59(89(4,5)6)26-34-76(67)99(75)84-74(54-98)85(100-77-35-27-60(90(7,8)9)46-68(77)69-47-61(91(10,11)12)28-36-78(69)100)87(102-81-39-31-64(94(19,20)21)50-72(81)73-51-65(95(22,23)24)32-40-82(73)102)83(57-42-55(52-96)41-56(43-57)53-97)86(84)101-79-37-29-62(92(13,14)15)48-70(79)71-49-63(93(16,17)18)30-38-80(71)101/h25-51H,1-24H3
• InChIKey: YMMJSTJUOWUPLU-UHFFFAOYSA-N
• XLogP: 25.74
• TPSA: 91.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1338.89
LogP ≤ 5	25.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile (CID 166806875) is 5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile 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(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-c2cc(C#N)cc(C#N)c2)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.

What is the InChIKey of 5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile?

The InChIKey is YMMJSTJUOWUPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H99N7/c1-88(2,3)58-25-33-75-66(44-58)67-45-59(89(4,5)6)26-34-76(67)99(75)84-74(54-98)85(100-77-35-27-60(90(7,8)9)46-68(77)69-47-61(91(10,11)12)28-36-78(69)100)87(102-81-39-31-64(94(19,20)21)50-72(81)73-51-65(95(22,23)24)32-40-82(73)102)83(57-42-55(52-96)41-56(43-57)53-97)86(84)101-79-37-29-62(92(13,14)15)48-70(79)71-49-63(93(16,17)18)30-38-80(71)101/h25-51H,1-24H3.

What are the key properties of 5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile?

5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 1338.89 g/mol, XLogP of 25.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 166806875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).