3-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile

C73H46N6OS — CID 156680228

About 3-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile

3-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile (PubChem CID 156680228) has the molecular formula C73H46N6OS and a molecular weight of 1067.35 g/mol. Its IUPAC name is 3-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile
• PubChem CID: 156680228
• Molecular Formula: C73H46N6OS
• Molecular Weight: 1067.35 g/mol
• Exact Mass: 1066.42
• IUPAC Name: 3-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(oc3c2c([2H])c([2H])c2c4c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c4n(-c4c(C#N)c(-n5c6ccccc6c6ccccc65)c(-n5c6ccc(C(C)(C)C)cc6c6ccc7c8ccccc8sc7c65)c(-n5c6ccccc6c6ccccc65)c4[N+]#[C-])c32)c1[2H]
• InChI: InChI=1S/C73H46N6OS/c1-41-30-36-60-53(38-41)49-32-34-51-47-22-10-16-28-62(47)80-71(51)67(49)78(60)65-55(40-74)66(76-56-24-12-6-18-43(56)44-19-7-13-25-57(44)76)70(69(64(65)75-5)77-58-26-14-8-20-45(58)46-21-9-15-27-59(46)77)79-61-37-31-42(73(2,3)4)39-54(61)50-33-35-52-48-23-11-17-29-63(48)81-72(52)68(50)79/h6-39H,1-4H3/i1D3,10D,16D,22D,28D,30D,32D,34D,36D,38D
• InChIKey: UUTVJWHQEHIBIJ-PAXMEYNHSA-N
• XLogP: 20.37
• TPSA: 61.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.35
LogP ≤ 5	20.37
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 3-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile?

The IUPAC name of 3-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile (CID 156680228) is 3-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile.

What is the SMILES notation for 3-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile?

The canonical SMILES for 3-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile is [2H]c1c([2H])c([2H])c2c(oc3c2c([2H])c([2H])c2c4c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c4n(-c4c(C#N)c(-n5c6ccccc6c6ccccc65)c(-n5c6ccc(C(C)(C)C)cc6c6ccc7c8ccccc8sc7c65)c(-n5c6ccccc6c6ccccc65)c4[N+]#[C-])c32)c1[2H].

What is the InChIKey of 3-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile?

The InChIKey is UUTVJWHQEHIBIJ-PAXMEYNHSA-N. The full InChI is InChI=1S/C73H46N6OS/c1-41-30-36-60-53(38-41)49-32-34-51-47-22-10-16-28-62(47)80-71(51)67(49)78(60)65-55(40-74)66(76-56-24-12-6-18-43(56)44-19-7-13-25-57(44)76)70(69(64(65)75-5)77-58-26-14-8-20-45(58)46-21-9-15-27-59(46)77)79-61-37-31-42(73(2,3)4)39-54(61)50-33-35-52-48-23-11-17-29-63(48)81-72(52)68(50)79/h6-39H,1-4H3/i1D3,10D,16D,22D,28D,30D,32D,34D,36D,38D.

What are the key properties of 3-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile?

3-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile has a molecular weight of 1067.35 g/mol, XLogP of 20.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile is sourced from PubChem (CID 156680228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).