5-tert-butyl-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-isocyanobenzonitrile

C33H27N3 — CID 140704996

About 5-tert-butyl-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-isocyanobenzonitrile

5-tert-butyl-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-isocyanobenzonitrile (PubChem CID 140704996) has the molecular formula C33H27N3 and a molecular weight of 465.60 g/mol. Its IUPAC name is 5-tert-butyl-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 5-tert-butyl-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-isocyanobenzonitrile
• PubChem CID: 140704996
• Molecular Formula: C33H27N3
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.22
• IUPAC Name: 5-tert-butyl-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C(C)(C)C)cc(C#N)c1-n1c2ccccc2c2cc3c(cc21)C(C)(C)c1ccccc1-3
• InChI: InChI=1S/C33H27N3/c1-32(2,3)21-15-20(19-34)31(28(16-21)35-6)36-29-14-10-8-12-23(29)25-17-24-22-11-7-9-13-26(22)33(4,5)27(24)18-30(25)36/h7-18H,1-5H3
• InChIKey: RRGDYHQXWJBTKS-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 33.08 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-isocyanobenzonitrile?

The IUPAC name of 5-tert-butyl-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-isocyanobenzonitrile (CID 140704996) is 5-tert-butyl-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-isocyanobenzonitrile.

What is the SMILES notation for 5-tert-butyl-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-isocyanobenzonitrile?

The canonical SMILES for 5-tert-butyl-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-isocyanobenzonitrile is [C-]#[N+]c1cc(C(C)(C)C)cc(C#N)c1-n1c2ccccc2c2cc3c(cc21)C(C)(C)c1ccccc1-3.

What is the InChIKey of 5-tert-butyl-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-isocyanobenzonitrile?

The InChIKey is RRGDYHQXWJBTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3/c1-32(2,3)21-15-20(19-34)31(28(16-21)35-6)36-29-14-10-8-12-23(29)25-17-24-22-11-7-9-13-26(22)33(4,5)27(24)18-30(25)36/h7-18H,1-5H3.

What are the key properties of 5-tert-butyl-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-isocyanobenzonitrile?

5-tert-butyl-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-isocyanobenzonitrile has a molecular weight of 465.60 g/mol, XLogP of 8.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-isocyanobenzonitrile is sourced from PubChem (CID 140704996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).