2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzene-1,4-dicarbonitrile

C74H42N6S — CID 176774176

IUPAC2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzene-1,4-dicarbonitrile
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2cc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c5ccccc5sc4c2n3-c2c(C#N)c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c(C#N)c2-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c1[2H]
InChIInChI=1S/C74H42N6S/c75-43-58-69(77-60-32-14-7-25-48(60)49-26-8-15-33-61(49)77)70(78-62-34-16-9-27-50(62)51-28-10-17-35-63(51)78)59(44-76)72(71(58)79-64-36-18-11-29-52(64)53-30-12-19-37-65(53)79)80-66-40-39-47(45-21-3-1-4-22-45)41-56(66)57-42-55(46-23-5-2-6-24-46)68-54-31-13-20-38-67(54)81-74(68)73(57)80/h1-42H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,14D,15D,16D,17D,18D,19D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,32D,33D,34D,35D,36D,37D
InChIKeyOXHKVOVPYNAYNU-FUANCPOOSA-N
MW1081.47 g/mol
LogP19.52
Rot. Bonds6

About 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzene-1,4-dicarbonitrile

2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzene-1,4-dicarbonitrile (PubChem CID 176774176) has the molecular formula C74H42N6S and a molecular weight of 1081.47 g/mol. Its IUPAC name is 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzene-1,4-dicarbonitrile
PubChem CID176774176
Molecular FormulaC74H42N6S
Molecular Weight1081.47 g/mol
Exact Mass1080.53
IUPAC Name2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzene-1,4-dicarbonitrile
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2cc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c5ccccc5sc4c2n3-c2c(C#N)c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c(C#N)c2-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c1[2H]
InChIInChI=1S/C74H42N6S/c75-43-58-69(77-60-32-14-7-25-48(60)49-26-8-15-33-61(49)77)70(78-62-34-16-9-27-50(62)51-28-10-17-35-63(51)78)59(44-76)72(71(58)79-64-36-18-11-29-52(64)53-30-12-19-37-65(53)79)80-66-40-39-47(45-21-3-1-4-22-45)41-56(66)57-42-55(46-23-5-2-6-24-46)68-54-31-13-20-38-67(54)81-74(68)73(57)80/h1-42H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,14D,15D,16D,17D,18D,19D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,32D,33D,34D,35D,36D,37D
InChIKeyOXHKVOVPYNAYNU-FUANCPOOSA-N
XLogP19.52
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.47
LogP ≤ 519.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzene-1,4-dicarbonitrile with MolForge

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Related Compounds

2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-5-(3,6-dimethylcarbazol-9-yl)-4-isocyano-3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile
CID 176774190
3,5-bis[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-2,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)benzonitrile
CID 172524280
2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile
CID 170001445
2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile
CID 146563528
6-bromo-9-(2,3,4,5,6-pentadeuteriophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 140873170
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
3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-[4-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile
CID 166567024
4-(2-dibenzofuran-4-ylcarbazol-9-yl)-6-(4,26-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 167220306
2,3,5-tri(carbazol-9-yl)-6-(3-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166567186
2-[3-(2-tert-butylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tri(carbazol-9-yl)benzene-1,4-dicarbonitrile
CID 166566832
3-isocyano-5-[2-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile
CID 166566809
2-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-3,5,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 156680034

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzene-1,4-dicarbonitrile (CID 176774176) is 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzene-1,4-dicarbonitrile is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2cc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c5ccccc5sc4c2n3-c2c(C#N)c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c(C#N)c2-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c1[2H].
What is the InChIKey of 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzene-1,4-dicarbonitrile?
The InChIKey is OXHKVOVPYNAYNU-FUANCPOOSA-N. The full InChI is InChI=1S/C74H42N6S/c75-43-58-69(77-60-32-14-7-25-48(60)49-26-8-15-33-61(49)77)70(78-62-34-16-9-27-50(62)51-28-10-17-35-63(51)78)59(44-76)72(71(58)79-64-36-18-11-29-52(64)53-30-12-19-37-65(53)79)80-66-40-39-47(45-21-3-1-4-22-45)41-56(66)57-42-55(46-23-5-2-6-24-46)68-54-31-13-20-38-67(54)81-74(68)73(57)80/h1-42H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,14D,15D,16D,17D,18D,19D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,32D,33D,34D,35D,36D,37D.
What are the key properties of 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzene-1,4-dicarbonitrile?
2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzene-1,4-dicarbonitrile has a molecular weight of 1081.47 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-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 176774176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).