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

C125H70N12OS — CID 159685911

IUPAC3-(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
SMILES[2H]c1c([2H])c([2H])c2c(oc3c2c([2H])c([2H])c2c4c([2H])c([2H])c([2H])c([2H])c4n(-c4c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c(C#N)c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c([N+]#[C-])c4-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c32)c1[2H].[2H]c1c([2H])c([2H])c2c(sc3c2c([2H])c([2H])c2c4c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c4n(-c4c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c(C#N)c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c([N+]#[C-])c4-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c32)c1[2H]
InChIInChI=1S/C63H36N6S.C62H34N6O/c1-37-31-34-55-47(35-37)45-32-33-46-44-23-9-16-30-56(44)70-63(46)60(45)69(55)62-59(67-51-26-12-5-19-40(51)41-20-6-13-27-52(41)67)48(36-64)58(66-49-24-10-3-17-38(49)39-18-4-11-25-50(39)66)57(65-2)61(62)68-53-28-14-7-21-42(53)43-22-8-15-29-54(43)68;1-64-56-57(65-48-26-10-2-18-37(48)38-19-3-11-27-49(38)65)47(36-63)58(66-50-28-12-4-20-39(50)40-21-5-13-29-51(40)66)61(60(56)67-52-30-14-6-22-41(52)42-23-7-15-31-53(42)67)68-54-32-16-8-24-43(54)45-34-35-46-44-25-9-17-33-55(44)69-62(46)59(45)68/h3-35H,1H3;2-35H/i1D3,3D,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,35D;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,35D
InChIKeyMVUGOUPODANFAN-IXUAOAEHSA-N
MW1858.51 g/mol
LogP33.57
Rot. Bonds9

About 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

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 (PubChem CID 159685911) has the molecular formula C125H70N12OS and a molecular weight of 1858.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID159685911
Molecular FormulaC125H70N12OS
Molecular Weight1858.51 g/mol
Exact Mass1856.99
IUPAC Name3-(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
SMILES[2H]c1c([2H])c([2H])c2c(oc3c2c([2H])c([2H])c2c4c([2H])c([2H])c([2H])c([2H])c4n(-c4c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c(C#N)c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c([N+]#[C-])c4-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c32)c1[2H].[2H]c1c([2H])c([2H])c2c(sc3c2c([2H])c([2H])c2c4c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c4n(-c4c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c(C#N)c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c([N+]#[C-])c4-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c32)c1[2H]
InChIInChI=1S/C63H36N6S.C62H34N6O/c1-37-31-34-55-47(35-37)45-32-33-46-44-23-9-16-30-56(44)70-63(46)60(45)69(55)62-59(67-51-26-12-5-19-40(51)41-20-6-13-27-52(41)67)48(36-64)58(66-49-24-10-3-17-38(49)39-18-4-11-25-50(39)66)57(65-2)61(62)68-53-28-14-7-21-42(53)43-22-8-15-29-54(43)68;1-64-56-57(65-48-26-10-2-18-37(48)38-19-3-11-27-49(38)65)47(36-63)58(66-50-28-12-4-20-39(50)40-21-5-13-29-51(40)66)61(60(56)67-52-30-14-6-22-41(52)42-23-7-15-31-53(42)67)68-54-32-16-8-24-43(54)45-34-35-46-44-25-9-17-33-55(44)69-62(46)59(45)68/h3-35H,1H3;2-35H/i1D3,3D,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,35D;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,35D
InChIKeyMVUGOUPODANFAN-IXUAOAEHSA-N
XLogP33.57
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001858.51
LogP ≤ 533.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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
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)-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)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile
CID 156680296
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
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
2,4-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
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
2,4,6-tris(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile
CID 166572138
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
3,4,6-tris(1,2,3,4,6,7,8,9,10,11-decadeuterio-[1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanobenzonitrile
CID 166572411
2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
CID 156680053

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c2c(oc3c2c([2H])c([2H])c2c4c([2H])c([2H])c([2H])c([2H])c4n(-c4c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c(C#N)c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c([N+]#[C-])c4-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c32)c1[2H].[2H]c1c([2H])c([2H])c2c(sc3c2c([2H])c([2H])c2c4c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c4n(-c4c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c(C#N)c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c([N+]#[C-])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 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?
The InChIKey is MVUGOUPODANFAN-IXUAOAEHSA-N. The full InChI is InChI=1S/C63H36N6S.C62H34N6O/c1-37-31-34-55-47(35-37)45-32-33-46-44-23-9-16-30-56(44)70-63(46)60(45)69(55)62-59(67-51-26-12-5-19-40(51)41-20-6-13-27-52(41)67)48(36-64)58(66-49-24-10-3-17-38(49)39-18-4-11-25-50(39)66)57(65-2)61(62)68-53-28-14-7-21-42(53)43-22-8-15-29-54(43)68;1-64-56-57(65-48-26-10-2-18-37(48)38-19-3-11-27-49(38)65)47(36-63)58(66-50-28-12-4-20-39(50)40-21-5-13-29-51(40)66)61(60(56)67-52-30-14-6-22-41(52)42-23-7-15-31-53(42)67)68-54-32-16-8-24-43(54)45-34-35-46-44-25-9-17-33-55(44)69-62(46)59(45)68/h3-35H,1H3;2-35H/i1D3,3D,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,35D;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,35D.
What are the key properties of 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?
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 has a molecular weight of 1858.51 g/mol, XLogP of 33.57, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159685911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).