4,5-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-diphenylbenzonitrile

C60H38N4S2 — CID 164819650

About 4,5-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-diphenylbenzonitrile

4,5-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-diphenylbenzonitrile (PubChem CID 164819650) has the molecular formula C60H38N4S2 and a molecular weight of 879.13 g/mol. Its IUPAC name is 4,5-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-diphenylbenzonitrile.

Molecular Properties

• Compound Name: 4,5-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-diphenylbenzonitrile
• PubChem CID: 164819650
• Molecular Formula: C60H38N4S2
• Molecular Weight: 879.13 g/mol
• Exact Mass: 878.25
• IUPAC Name: 4,5-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-diphenylbenzonitrile
• SMILES: [C-]#[N+]c1c(C#N)c(-c2ccccc2)c(-n2c3cc(C)c(C)cc3c3ccc4c5ccccc5sc4c32)c(-n2c3cc(C)c(C)cc3c3ccc4c5ccccc5sc4c32)c1-c1ccccc1
• InChI: InChI=1S/C60H38N4S2/c1-33-28-45-41-24-26-43-39-20-12-14-22-50(39)65-59(43)55(41)63(48(45)30-35(33)3)57-52(37-16-8-6-9-17-37)47(32-61)54(62-5)53(38-18-10-7-11-19-38)58(57)64-49-31-36(4)34(2)29-46(49)42-25-27-44-40-21-13-15-23-51(40)66-60(44)56(42)64/h6-31H,1-4H3
• InChIKey: SPBRSKIZDUVNGQ-UHFFFAOYSA-N
• XLogP: 17.61
• TPSA: 38.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.13
LogP ≤ 5	17.61
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 4,5-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-diphenylbenzonitrile?

The IUPAC name of 4,5-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-diphenylbenzonitrile (CID 164819650) is 4,5-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-diphenylbenzonitrile.

What is the SMILES notation for 4,5-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-diphenylbenzonitrile?

The canonical SMILES for 4,5-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-diphenylbenzonitrile is [C-]#[N+]c1c(C#N)c(-c2ccccc2)c(-n2c3cc(C)c(C)cc3c3ccc4c5ccccc5sc4c32)c(-n2c3cc(C)c(C)cc3c3ccc4c5ccccc5sc4c32)c1-c1ccccc1.

What is the InChIKey of 4,5-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-diphenylbenzonitrile?

The InChIKey is SPBRSKIZDUVNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N4S2/c1-33-28-45-41-24-26-43-39-20-12-14-22-50(39)65-59(43)55(41)63(48(45)30-35(33)3)57-52(37-16-8-6-9-17-37)47(32-61)54(62-5)53(38-18-10-7-11-19-38)58(57)64-49-31-36(4)34(2)29-46(49)42-25-27-44-40-21-13-15-23-51(40)66-60(44)56(42)64/h6-31H,1-4H3.

What are the key properties of 4,5-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-diphenylbenzonitrile?

4,5-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-diphenylbenzonitrile has a molecular weight of 879.13 g/mol, XLogP of 17.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-diphenylbenzonitrile is sourced from PubChem (CID 164819650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).