2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile

C62H34N6S — CID 156680165

About 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile

2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile (PubChem CID 156680165) has the molecular formula C62H34N6S and a molecular weight of 895.06 g/mol. Its IUPAC name is 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile
• PubChem CID: 156680165
• Molecular Formula: C62H34N6S
• Molecular Weight: 895.06 g/mol
• Exact Mass: 894.26
• IUPAC Name: 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccccc2c2ccc3sc4ccccc4c3c21
• InChI: InChI=1S/C62H34N6S/c1-64-57-59(68-53-32-16-8-24-43(53)44-34-35-55-56(58(44)68)45-25-9-17-33-54(45)69-55)46(36-63)60(65-47-26-10-2-18-37(47)38-19-3-11-27-48(38)65)62(67-51-30-14-6-22-41(51)42-23-7-15-31-52(42)67)61(57)66-49-28-12-4-20-39(49)40-21-5-13-29-50(40)66/h2-35H
• InChIKey: CQACYGABCCKRKL-UHFFFAOYSA-N
• XLogP: 16.87
• TPSA: 47.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.06
LogP ≤ 5	16.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile?

The IUPAC name of 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile (CID 156680165) is 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile.

What is the SMILES notation for 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile?

The canonical SMILES for 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile is [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccccc2c2ccc3sc4ccccc4c3c21.

What is the InChIKey of 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile?

The InChIKey is CQACYGABCCKRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H34N6S/c1-64-57-59(68-53-32-16-8-24-43(53)44-34-35-55-56(58(44)68)45-25-9-17-33-54(45)69-55)46(36-63)60(65-47-26-10-2-18-37(47)38-19-3-11-27-48(38)65)62(67-51-30-14-6-22-41(51)42-23-7-15-31-52(42)67)61(57)66-49-28-12-4-20-39(49)40-21-5-13-29-50(40)66/h2-35H.

What are the key properties of 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile?

2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile has a molecular weight of 895.06 g/mol, XLogP of 16.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile is sourced from PubChem (CID 156680165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).