2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile

C73H64N6 — CID 140704970

About 2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile

2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile (PubChem CID 140704970) has the molecular formula C73H64N6 and a molecular weight of 1025.36 g/mol. Its IUPAC name is 2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile
• PubChem CID: 140704970
• Molecular Formula: C73H64N6
• Molecular Weight: 1025.36 g/mol
• Exact Mass: 1024.52
• IUPAC Name: 2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(C#N)c1-n1c2cc(-c3ccccc3)ccc2c2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C73H64N6/c1-70(2,3)48-26-32-60-54(38-48)55-39-49(71(4,5)6)27-33-61(55)77(60)67-58(42-74)68(78-62-34-28-50(72(7,8)9)40-56(62)57-41-51(73(10,11)12)29-35-63(57)78)66(76-13)69(59(67)43-75)79-64-36-46(44-20-16-14-17-21-44)24-30-52(64)53-31-25-47(37-65(53)79)45-22-18-15-19-23-45/h14-41H,1-12H3
• InChIKey: YTWSDDHCTDEPCO-UHFFFAOYSA-N
• XLogP: 19.80
• TPSA: 66.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.36
LogP ≤ 5	19.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile?

The IUPAC name of 2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile (CID 140704970) is 2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile.

What is the SMILES notation for 2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile?

The canonical SMILES for 2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile is [C-]#[N+]c1c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(C#N)c1-n1c2cc(-c3ccccc3)ccc2c2ccc(-c3ccccc3)cc21.

What is the InChIKey of 2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile?

The InChIKey is YTWSDDHCTDEPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H64N6/c1-70(2,3)48-26-32-60-54(38-48)55-39-49(71(4,5)6)27-33-61(55)77(60)67-58(42-74)68(78-62-34-28-50(72(7,8)9)40-56(62)57-41-51(73(10,11)12)29-35-63(57)78)66(76-13)69(59(67)43-75)79-64-36-46(44-20-16-14-17-21-44)24-30-52(64)53-31-25-47(37-65(53)79)45-22-18-15-19-23-45/h14-41H,1-12H3.

What are the key properties of 2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile?

2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile has a molecular weight of 1025.36 g/mol, XLogP of 19.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 140704970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).