2,4-di(carbazol-9-yl)-3-(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile

C71H42N6S2 — CID 156680260

About 2,4-di(carbazol-9-yl)-3-(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile

2,4-di(carbazol-9-yl)-3-(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile (PubChem CID 156680260) has the molecular formula C71H42N6S2 and a molecular weight of 1043.29 g/mol. Its IUPAC name is 2,4-di(carbazol-9-yl)-3-(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile.

Molecular Properties

• Compound Name: 2,4-di(carbazol-9-yl)-3-(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
• PubChem CID: 156680260
• Molecular Formula: C71H42N6S2
• Molecular Weight: 1043.29 g/mol
• Exact Mass: 1042.29
• IUPAC Name: 2,4-di(carbazol-9-yl)-3-(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
• SMILES: [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(-n2c3cc(C)c(C)cc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccc(C)cc2c2ccc3c4ccccc4sc3c21
• InChI: InChI=1S/C71H42N6S2/c1-39-29-34-59-52(35-39)48-30-32-50-46-21-9-15-27-61(46)78-70(50)66(48)76(59)64-54(38-72)65(74-55-23-11-5-17-42(55)43-18-6-12-24-56(43)74)69(68(63(64)73-4)75-57-25-13-7-19-44(57)45-20-8-14-26-58(45)75)77-60-37-41(3)40(2)36-53(60)49-31-33-51-47-22-10-16-28-62(47)79-71(51)67(49)77/h5-37H,1-3H3
• InChIKey: SXGAVVUCAFZNCU-UHFFFAOYSA-N
• XLogP: 20.16
• TPSA: 47.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.29
LogP ≤ 5	20.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-di(carbazol-9-yl)-3-(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile?

The IUPAC name of 2,4-di(carbazol-9-yl)-3-(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile (CID 156680260) is 2,4-di(carbazol-9-yl)-3-(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile.

What is the SMILES notation for 2,4-di(carbazol-9-yl)-3-(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile?

The canonical SMILES for 2,4-di(carbazol-9-yl)-3-(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile is [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(-n2c3cc(C)c(C)cc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccc(C)cc2c2ccc3c4ccccc4sc3c21.

What is the InChIKey of 2,4-di(carbazol-9-yl)-3-(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile?

The InChIKey is SXGAVVUCAFZNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H42N6S2/c1-39-29-34-59-52(35-39)48-30-32-50-46-21-9-15-27-61(46)78-70(50)66(48)76(59)64-54(38-72)65(74-55-23-11-5-17-42(55)43-18-6-12-24-56(43)74)69(68(63(64)73-4)75-57-25-13-7-19-44(57)45-20-8-14-26-58(45)75)77-60-37-41(3)40(2)36-53(60)49-31-33-51-47-22-10-16-28-62(47)79-71(51)67(49)77/h5-37H,1-3H3.

What are the key properties of 2,4-di(carbazol-9-yl)-3-(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile?

2,4-di(carbazol-9-yl)-3-(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile has a molecular weight of 1043.29 g/mol, XLogP of 20.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-di(carbazol-9-yl)-3-(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 156680260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).