2-(3-tert-butylcarbazol-9-yl)-3-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-5-isocyanobenzonitrile

C52H35N5 — CID 161108157

About 2-(3-tert-butylcarbazol-9-yl)-3-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-5-isocyanobenzonitrile

2-(3-tert-butylcarbazol-9-yl)-3-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-5-isocyanobenzonitrile (PubChem CID 161108157) has the molecular formula C52H35N5 and a molecular weight of 729.89 g/mol. Its IUPAC name is 2-(3-tert-butylcarbazol-9-yl)-3-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2-(3-tert-butylcarbazol-9-yl)-3-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-5-isocyanobenzonitrile
• PubChem CID: 161108157
• Molecular Formula: C52H35N5
• Molecular Weight: 729.89 g/mol
• Exact Mass: 729.29
• IUPAC Name: 2-(3-tert-butylcarbazol-9-yl)-3-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-5-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3c4ccccc4ccc32)c1
• InChI: InChI=1S/C52H35N5/c1-52(2,3)34-22-25-46-41(28-34)40-17-9-12-20-45(40)57(46)51-33(31-53)27-35(54-4)29-49(51)56-47-26-23-36(30-42(47)50-37-14-6-5-13-32(37)21-24-48(50)56)55-43-18-10-7-15-38(43)39-16-8-11-19-44(39)55/h5-30H,1-3H3
• InChIKey: OFUKHBFHYYBJHI-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 42.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.89
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylcarbazol-9-yl)-3-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-5-isocyanobenzonitrile?

The IUPAC name of 2-(3-tert-butylcarbazol-9-yl)-3-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-5-isocyanobenzonitrile (CID 161108157) is 2-(3-tert-butylcarbazol-9-yl)-3-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-5-isocyanobenzonitrile.

What is the SMILES notation for 2-(3-tert-butylcarbazol-9-yl)-3-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-5-isocyanobenzonitrile?

The canonical SMILES for 2-(3-tert-butylcarbazol-9-yl)-3-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3c4ccccc4ccc32)c1.

What is the InChIKey of 2-(3-tert-butylcarbazol-9-yl)-3-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-5-isocyanobenzonitrile?

The InChIKey is OFUKHBFHYYBJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N5/c1-52(2,3)34-22-25-46-41(28-34)40-17-9-12-20-45(40)57(46)51-33(31-53)27-35(54-4)29-49(51)56-47-26-23-36(30-42(47)50-37-14-6-5-13-32(37)21-24-48(50)56)55-43-18-10-7-15-38(43)39-16-8-11-19-44(39)55/h5-30H,1-3H3.

What are the key properties of 2-(3-tert-butylcarbazol-9-yl)-3-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-5-isocyanobenzonitrile?

2-(3-tert-butylcarbazol-9-yl)-3-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-5-isocyanobenzonitrile has a molecular weight of 729.89 g/mol, XLogP of 13.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butylcarbazol-9-yl)-3-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-5-isocyanobenzonitrile is sourced from PubChem (CID 161108157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).