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

C73H46N6S2 — CID 156680434

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

2-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-3-isocyano-5-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile (PubChem CID 156680434) has the molecular formula C73H46N6S2 and a molecular weight of 1071.35 g/mol. Its IUPAC name is 2-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-3-isocyano-5-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-3-isocyano-5-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
• PubChem CID: 156680434
• Molecular Formula: C73H46N6S2
• Molecular Weight: 1071.35 g/mol
• Exact Mass: 1070.32
• IUPAC Name: 2-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-3-isocyano-5-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
• SMILES: [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(C)cc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccc(C(C)(C)C)cc2c2ccc3c4ccccc4sc3c21
• InChI: InChI=1S/C73H46N6S2/c1-41-30-36-60-53(38-41)49-32-34-52-48-23-11-17-29-63(48)81-72(52)68(49)79(60)70-66(76-56-24-12-6-18-43(56)44-19-7-13-25-57(44)76)55(40-74)65(64(75-5)69(70)77-58-26-14-8-20-45(58)46-21-9-15-27-59(46)77)78-61-37-31-42(73(2,3)4)39-54(61)50-33-35-51-47-22-10-16-28-62(47)80-71(51)67(50)78/h6-39H,1-4H3
• InChIKey: CCFLOCBQTWJMKK-UHFFFAOYSA-N
• XLogP: 20.84
• TPSA: 47.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.35
LogP ≤ 5	20.84
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-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-3-isocyano-5-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile?

The IUPAC name of 2-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-3-isocyano-5-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile (CID 156680434) is 2-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-3-isocyano-5-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile.

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

The canonical SMILES for 2-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-3-isocyano-5-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile is [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(C)cc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccc(C(C)(C)C)cc2c2ccc3c4ccccc4sc3c21.

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

The InChIKey is CCFLOCBQTWJMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H46N6S2/c1-41-30-36-60-53(38-41)49-32-34-52-48-23-11-17-29-63(48)81-72(52)68(49)79(60)70-66(76-56-24-12-6-18-43(56)44-19-7-13-25-57(44)76)55(40-74)65(64(75-5)69(70)77-58-26-14-8-20-45(58)46-21-9-15-27-59(46)77)78-61-37-31-42(73(2,3)4)39-54(61)50-33-35-51-47-22-10-16-28-62(47)80-71(51)67(50)78/h6-39H,1-4H3.

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

2-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-3-isocyano-5-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile has a molecular weight of 1071.35 g/mol, XLogP of 20.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-3-isocyano-5-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 156680434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).