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

C62H34N6S — CID 156680034

IUPAC2-(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
SMILES[2H]c1c([2H])c([2H])c2c(sc3c2c([2H])c([2H])c2c4c([2H])c([2H])c([2H])c([2H])c4n(-c4c(C#N)c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c(C#N)c4-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c32)c1[2H]
InChIInChI=1S/C62H34N6S/c63-35-47-57(65-49-25-9-1-17-37(49)38-18-2-10-26-50(38)65)58(66-51-27-11-3-19-39(51)40-20-4-12-28-52(40)66)48(36-64)60(59(47)67-53-29-13-5-21-41(53)42-22-6-14-30-54(42)67)68-55-31-15-7-23-43(55)45-33-34-46-44-24-8-16-32-56(44)69-62(46)61(45)68/h1-34H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D
InChIKeyGESWGOQIIPHPRF-DZILRNTESA-N
MW929.27 g/mol
LogP16.19
Rot. Bonds4

About 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

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 (PubChem CID 156680034) has the molecular formula C62H34N6S and a molecular weight of 929.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID156680034
Molecular FormulaC62H34N6S
Molecular Weight929.27 g/mol
Exact Mass928.47
IUPAC Name2-(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
SMILES[2H]c1c([2H])c([2H])c2c(sc3c2c([2H])c([2H])c2c4c([2H])c([2H])c([2H])c([2H])c4n(-c4c(C#N)c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c(C#N)c4-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c32)c1[2H]
InChIInChI=1S/C62H34N6S/c63-35-47-57(65-49-25-9-1-17-37(49)38-18-2-10-26-50(38)65)58(66-51-27-11-3-19-39(51)40-20-4-12-28-52(40)66)48(36-64)60(59(47)67-53-29-13-5-21-41(53)42-22-6-14-30-54(42)67)68-55-31-15-7-23-43(55)45-33-34-46-44-24-8-16-32-56(44)69-62(46)61(45)68/h1-34H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D
InChIKeyGESWGOQIIPHPRF-DZILRNTESA-N
XLogP16.19
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.27
LogP ≤ 516.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-6-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile
CID 156680145
2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile
CID 156680146
3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-5-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile;3-isocyano-5-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[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 159685911
2-(3,4,7,8,9,10,20,21,22,23,26,27-dodecadeuterio-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-3,6-diphenyl-4-(3-phenylcarbazol-9-yl)benzonitrile
CID 172518841
2,4-di(carbazol-9-yl)-5-isocyano-3-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile
CID 156680028
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
2,4-di(carbazol-9-yl)-5-isocyano-3-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
CID 156680450
2,4-di(carbazol-9-yl)-3-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile
CID 156680143
3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-5-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile
CID 166566936
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c2c(sc3c2c([2H])c([2H])c2c4c([2H])c([2H])c([2H])c([2H])c4n(-c4c(C#N)c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c(C#N)c4-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c32)c1[2H].
What is the InChIKey of 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?
The InChIKey is GESWGOQIIPHPRF-DZILRNTESA-N. The full InChI is InChI=1S/C62H34N6S/c63-35-47-57(65-49-25-9-1-17-37(49)38-18-2-10-26-50(38)65)58(66-51-27-11-3-19-39(51)40-20-4-12-28-52(40)66)48(36-64)60(59(47)67-53-29-13-5-21-41(53)42-22-6-14-30-54(42)67)68-55-31-15-7-23-43(55)45-33-34-46-44-24-8-16-32-56(44)69-62(46)61(45)68/h1-34H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D.
What are the key properties of 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?
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 has a molecular weight of 929.27 g/mol, XLogP of 16.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156680034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).