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

C85H53N5 — CID 172524280

IUPAC3,5-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
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2cc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])ccc2n3-c2c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(-n3c4ccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc4c4cc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc43)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/C85H53N5/c86-54-72-82(87-73-38-20-16-34-64(73)65-35-17-21-39-74(65)87)84(89-77-46-42-60(55-24-6-1-7-25-55)50-68(77)69-51-61(43-47-78(69)89)56-26-8-2-9-27-56)81(59-32-14-5-15-33-59)85(83(72)88-75-40-22-18-36-66(75)67-37-19-23-41-76(67)88)90-79-48-44-62(57-28-10-3-11-29-57)52-70(79)71-53-63(45-49-80(71)90)58-30-12-4-13-31-58/h1-53H/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,35D,36D,37D,38D,39D,40D,41D
InChIKeyUIDWQZBHFKVEAI-QIHDECFVSA-N
MW1185.64 g/mol
LogP22.28
Rot. Bonds9

About 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

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 (PubChem CID 172524280) has the molecular formula C85H53N5 and a molecular weight of 1185.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,5-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
PubChem CID172524280
Molecular FormulaC85H53N5
Molecular Weight1185.64 g/mol
Exact Mass1184.69
IUPAC Name3,5-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
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2cc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])ccc2n3-c2c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(-n3c4ccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc4c4cc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc43)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/C85H53N5/c86-54-72-82(87-73-38-20-16-34-64(73)65-35-17-21-39-74(65)87)84(89-77-46-42-60(55-24-6-1-7-25-55)50-68(77)69-51-61(43-47-78(69)89)56-26-8-2-9-27-56)81(59-32-14-5-15-33-59)85(83(72)88-75-40-22-18-36-66(75)67-37-19-23-41-76(67)88)90-79-48-44-62(57-28-10-3-11-29-57)52-70(79)71-53-63(45-49-80(71)90)58-30-12-4-13-31-58/h1-53H/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,35D,36D,37D,38D,39D,40D,41D
InChIKeyUIDWQZBHFKVEAI-QIHDECFVSA-N
XLogP22.28
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001185.64
LogP ≤ 522.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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]-3,5,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 176774176
3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
CID 137369312
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)benzene-1,4-dicarbonitrile
CID 166047050
2,3,5-tri(carbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-4-phenylbenzonitrile
CID 167015423
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 121312232
2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 146631082
2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-4-carbazol-9-yl-6-(N-phenylanilino)benzene-1,3-dicarbonitrile
CID 162774119
5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 166806875
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
4-(2-carbazol-9-ylphenyl)-2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)benzonitrile
CID 139507138

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2cc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])ccc2n3-c2c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(-n3c4ccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc4c4cc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc43)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 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?
The InChIKey is UIDWQZBHFKVEAI-QIHDECFVSA-N. The full InChI is InChI=1S/C85H53N5/c86-54-72-82(87-73-38-20-16-34-64(73)65-35-17-21-39-74(65)87)84(89-77-46-42-60(55-24-6-1-7-25-55)50-68(77)69-51-61(43-47-78(69)89)56-26-8-2-9-27-56)81(59-32-14-5-15-33-59)85(83(72)88-75-40-22-18-36-66(75)67-37-19-23-41-76(67)88)90-79-48-44-62(57-28-10-3-11-29-57)52-70(79)71-53-63(45-49-80(71)90)58-30-12-4-13-31-58/h1-53H/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,35D,36D,37D,38D,39D,40D,41D.
What are the key properties of 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?
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 has a molecular weight of 1185.64 g/mol, XLogP of 22.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172524280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).