2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)benzene-1,4-dicarbonitrile

C48H34N4 — CID 166047050

IUPAC2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)benzene-1,4-dicarbonitrile
SMILES[2H]c1c([2H])c([2H])c(-c2c(C#N)c(-n3c4ccc(C)cc4c4cc(C)ccc43)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(C#N)c2-n2c3ccc(C)cc3c3cc(C)ccc32)c([2H])c1[2H]
InChIInChI=1S/C48H34N4/c1-29-15-19-41-35(23-29)36-24-30(2)16-20-42(36)51(41)47-39(27-49)46(34-13-9-6-10-14-34)48(40(28-50)45(47)33-11-7-5-8-12-33)52-43-21-17-31(3)25-37(43)38-26-32(4)18-22-44(38)52/h5-26H,1-4H3/i5D,6D,7D,8D,9D,10D,11D,12D,13D,14D
InChIKeyYJPMYPRLMNLZLK-FBOMCFBCSA-N
MW676.89 g/mol
LogP12.19
Rot. Bonds4

About 2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)benzene-1,4-dicarbonitrile

2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)benzene-1,4-dicarbonitrile (PubChem CID 166047050) has the molecular formula C48H34N4 and a molecular weight of 676.89 g/mol. Its IUPAC name is 2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)benzene-1,4-dicarbonitrile
PubChem CID166047050
Molecular FormulaC48H34N4
Molecular Weight676.89 g/mol
Exact Mass676.34
IUPAC Name2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)benzene-1,4-dicarbonitrile
SMILES[2H]c1c([2H])c([2H])c(-c2c(C#N)c(-n3c4ccc(C)cc4c4cc(C)ccc43)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(C#N)c2-n2c3ccc(C)cc3c3cc(C)ccc32)c([2H])c1[2H]
InChIInChI=1S/C48H34N4/c1-29-15-19-41-35(23-29)36-24-30(2)16-20-42(36)51(41)47-39(27-49)46(34-13-9-6-10-14-34)48(40(28-50)45(47)33-11-7-5-8-12-33)52-43-21-17-31(3)25-37(43)38-26-32(4)18-22-44(38)52/h5-26H,1-4H3/i5D,6D,7D,8D,9D,10D,11D,12D,13D,14D
InChIKeyYJPMYPRLMNLZLK-FBOMCFBCSA-N
XLogP12.19
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.89
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile
CID 147058731
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
2,6-bis(3,6-dimethylcarbazol-9-yl)-3,5-diphenyl-4-(N-phenylanilino)benzonitrile
CID 137369299
2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 152950452
2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139441530
2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-pyridin-2-ylbenzonitrile
CID 156678705
4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 146562137
3-(3,6-dimethylcarbazol-9-yl)-22-fluoro-5-[3-(4-fluorophenyl)phenyl]-12-methyl-8-azaheptacyclo[24.3.1.115,19.02,7.08,16.09,14.020,25]hentriaconta-1(29),2(7),3,5,9(14),10,12,15,17,19(31),20(25),21,23,26(30),27-pentadecaene-4,6-dicarbonitrile
CID 163831396
2,6-di(carbazol-9-yl)-4-phenylpyridine-3,5-dicarbonitrile;2,4,5,6-tetra(carbazol-9-yl)benzene-1,3-dicarbonitrile;2,4,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 159171275
3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-bis(3-fluorocarbazol-9-yl)-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile
CID 146631538
4-([1]benzofuro[2,3-b]pyridin-7-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139368536

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)benzene-1,4-dicarbonitrile (CID 166047050) is 2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)benzene-1,4-dicarbonitrile is [2H]c1c([2H])c([2H])c(-c2c(C#N)c(-n3c4ccc(C)cc4c4cc(C)ccc43)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(C#N)c2-n2c3ccc(C)cc3c3cc(C)ccc32)c([2H])c1[2H].
What is the InChIKey of 2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)benzene-1,4-dicarbonitrile?
The InChIKey is YJPMYPRLMNLZLK-FBOMCFBCSA-N. The full InChI is InChI=1S/C48H34N4/c1-29-15-19-41-35(23-29)36-24-30(2)16-20-42(36)51(41)47-39(27-49)46(34-13-9-6-10-14-34)48(40(28-50)45(47)33-11-7-5-8-12-33)52-43-21-17-31(3)25-37(43)38-26-32(4)18-22-44(38)52/h5-26H,1-4H3/i5D,6D,7D,8D,9D,10D,11D,12D,13D,14D.
What are the key properties of 2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)benzene-1,4-dicarbonitrile?
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)benzene-1,4-dicarbonitrile has a molecular weight of 676.89 g/mol, XLogP of 12.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 166047050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).