2,3,5-tri(carbazol-9-yl)-6-[1,3,4,5,6,7,8,9,10-nonadeuterio-2-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile

C74H42N6S — CID 166566939

About 2,3,5-tri(carbazol-9-yl)-6-[1,3,4,5,6,7,8,9,10-nonadeuterio-2-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile

2,3,5-tri(carbazol-9-yl)-6-[1,3,4,5,6,7,8,9,10-nonadeuterio-2-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile (PubChem CID 166566939) has the molecular formula C74H42N6S and a molecular weight of 1065.37 g/mol. Its IUPAC name is 2,3,5-tri(carbazol-9-yl)-6-[1,3,4,5,6,7,8,9,10-nonadeuterio-2-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile.

Molecular Properties

• Compound Name: 2,3,5-tri(carbazol-9-yl)-6-[1,3,4,5,6,7,8,9,10-nonadeuterio-2-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile
• PubChem CID: 166566939
• Molecular Formula: C74H42N6S
• Molecular Weight: 1065.37 g/mol
• Exact Mass: 1064.43
• IUPAC Name: 2,3,5-tri(carbazol-9-yl)-6-[1,3,4,5,6,7,8,9,10-nonadeuterio-2-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2-c2c([2H])c([2H])c3c4c([2H])c([2H])c5c(sc6c([2H])c([2H])c([2H])c([2H])c65)c4n(-c4c(C#N)c(-n5c6ccccc6c6ccccc65)c(-n5c6ccccc6c6ccccc65)c(C#N)c4-n4c5ccccc5c5ccccc54)c3c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C74H42N6S/c75-43-59-69(77-61-31-13-6-24-49(61)50-25-7-14-32-62(50)77)70(78-63-33-15-8-26-51(63)52-27-9-16-34-64(52)78)60(44-76)72(71(59)79-65-35-17-10-28-53(65)54-29-11-18-36-66(54)79)80-67-42-46(48-23-5-4-22-47(48)45-20-2-1-3-21-45)38-39-55(67)57-40-41-58-56-30-12-19-37-68(56)81-74(58)73(57)80/h1-42H/i1D,2D,3D,4D,5D,12D,19D,20D,21D,22D,23D,30D,37D,38D,39D,40D,41D,42D
• InChIKey: MPYWVEOGNDQUQU-PJRCOJRISA-N
• XLogP: 19.52
• TPSA: 67.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.37
LogP ≤ 5	19.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,3,5-tri(carbazol-9-yl)-6-[1,3,4,5,6,7,8,9,10-nonadeuterio-2-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile?

The IUPAC name of 2,3,5-tri(carbazol-9-yl)-6-[1,3,4,5,6,7,8,9,10-nonadeuterio-2-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile (CID 166566939) is 2,3,5-tri(carbazol-9-yl)-6-[1,3,4,5,6,7,8,9,10-nonadeuterio-2-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile.

What is the SMILES notation for 2,3,5-tri(carbazol-9-yl)-6-[1,3,4,5,6,7,8,9,10-nonadeuterio-2-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile?

The canonical SMILES for 2,3,5-tri(carbazol-9-yl)-6-[1,3,4,5,6,7,8,9,10-nonadeuterio-2-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2-c2c([2H])c([2H])c3c4c([2H])c([2H])c5c(sc6c([2H])c([2H])c([2H])c([2H])c65)c4n(-c4c(C#N)c(-n5c6ccccc6c6ccccc65)c(-n5c6ccccc6c6ccccc65)c(C#N)c4-n4c5ccccc5c5ccccc54)c3c2[2H])c([2H])c1[2H].

What is the InChIKey of 2,3,5-tri(carbazol-9-yl)-6-[1,3,4,5,6,7,8,9,10-nonadeuterio-2-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile?

The InChIKey is MPYWVEOGNDQUQU-PJRCOJRISA-N. The full InChI is InChI=1S/C74H42N6S/c75-43-59-69(77-61-31-13-6-24-49(61)50-25-7-14-32-62(50)77)70(78-63-33-15-8-26-51(63)52-27-9-16-34-64(52)78)60(44-76)72(71(59)79-65-35-17-10-28-53(65)54-29-11-18-36-66(54)79)80-67-42-46(48-23-5-4-22-47(48)45-20-2-1-3-21-45)38-39-55(67)57-40-41-58-56-30-12-19-37-68(56)81-74(58)73(57)80/h1-42H/i1D,2D,3D,4D,5D,12D,19D,20D,21D,22D,23D,30D,37D,38D,39D,40D,41D,42D.

What are the key properties of 2,3,5-tri(carbazol-9-yl)-6-[1,3,4,5,6,7,8,9,10-nonadeuterio-2-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile?

2,3,5-tri(carbazol-9-yl)-6-[1,3,4,5,6,7,8,9,10-nonadeuterio-2-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile has a molecular weight of 1065.37 g/mol, XLogP of 19.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5-tri(carbazol-9-yl)-6-[1,3,4,5,6,7,8,9,10-nonadeuterio-2-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile is sourced from PubChem (CID 166566939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).