4-(3,6-dimethylcarbazol-9-yl)-2,5-bis[2-(2-fluorophenyl)phenyl]benzene-1,3-dicarbonitrile

C46H29F2N3 — CID 163715571

IUPAC4-(3,6-dimethylcarbazol-9-yl)-2,5-bis[2-(2-fluorophenyl)phenyl]benzene-1,3-dicarbonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2ccccc2-c2ccccc2F)cc(C#N)c(-c2ccccc2-c2ccccc2F)c1C#N
InChIInChI=1S/C46H29F2N3/c1-28-19-21-43-37(23-28)38-24-29(2)20-22-44(38)51(43)46-39(32-12-4-3-11-31(32)34-14-7-9-17-41(34)47)25-30(26-49)45(40(46)27-50)36-16-6-5-13-33(36)35-15-8-10-18-42(35)48/h3-25H,1-2H3
InChIKeyCEHBBGAECHSICR-UHFFFAOYSA-N
MW661.76 g/mol
LogP12.09
Rot. Bonds5

About 4-(3,6-dimethylcarbazol-9-yl)-2,5-bis[2-(2-fluorophenyl)phenyl]benzene-1,3-dicarbonitrile

4-(3,6-dimethylcarbazol-9-yl)-2,5-bis[2-(2-fluorophenyl)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 163715571) has the molecular formula C46H29F2N3 and a molecular weight of 661.76 g/mol. Its IUPAC name is 4-(3,6-dimethylcarbazol-9-yl)-2,5-bis[2-(2-fluorophenyl)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-(3,6-dimethylcarbazol-9-yl)-2,5-bis[2-(2-fluorophenyl)phenyl]benzene-1,3-dicarbonitrile
PubChem CID163715571
Molecular FormulaC46H29F2N3
Molecular Weight661.76 g/mol
Exact Mass661.23
IUPAC Name4-(3,6-dimethylcarbazol-9-yl)-2,5-bis[2-(2-fluorophenyl)phenyl]benzene-1,3-dicarbonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2ccccc2-c2ccccc2F)cc(C#N)c(-c2ccccc2-c2ccccc2F)c1C#N
InChIInChI=1S/C46H29F2N3/c1-28-19-21-43-37(23-28)38-24-29(2)20-22-44(38)51(43)46-39(32-12-4-3-11-31(32)34-14-7-9-17-41(34)47)25-30(26-49)45(40(46)27-50)36-16-6-5-13-33(36)35-15-8-10-18-42(35)48/h3-25H,1-2H3
InChIKeyCEHBBGAECHSICR-UHFFFAOYSA-N
XLogP12.09
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.76
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[4-(3,6-dimethylcarbazol-9-yl)phenyl]phenyl]benzonitrile
CID 122430895
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 137381734
4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139383067
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
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
2-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 175004217
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)benzene-1,4-dicarbonitrile
CID 166047050
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
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
2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile
CID 147058731

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dimethylcarbazol-9-yl)-2,5-bis[2-(2-fluorophenyl)phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 4-(3,6-dimethylcarbazol-9-yl)-2,5-bis[2-(2-fluorophenyl)phenyl]benzene-1,3-dicarbonitrile (CID 163715571) is 4-(3,6-dimethylcarbazol-9-yl)-2,5-bis[2-(2-fluorophenyl)phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-(3,6-dimethylcarbazol-9-yl)-2,5-bis[2-(2-fluorophenyl)phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-(3,6-dimethylcarbazol-9-yl)-2,5-bis[2-(2-fluorophenyl)phenyl]benzene-1,3-dicarbonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2ccccc2-c2ccccc2F)cc(C#N)c(-c2ccccc2-c2ccccc2F)c1C#N.
What is the InChIKey of 4-(3,6-dimethylcarbazol-9-yl)-2,5-bis[2-(2-fluorophenyl)phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is CEHBBGAECHSICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29F2N3/c1-28-19-21-43-37(23-28)38-24-29(2)20-22-44(38)51(43)46-39(32-12-4-3-11-31(32)34-14-7-9-17-41(34)47)25-30(26-49)45(40(46)27-50)36-16-6-5-13-33(36)35-15-8-10-18-42(35)48/h3-25H,1-2H3.
What are the key properties of 4-(3,6-dimethylcarbazol-9-yl)-2,5-bis[2-(2-fluorophenyl)phenyl]benzene-1,3-dicarbonitrile?
4-(3,6-dimethylcarbazol-9-yl)-2,5-bis[2-(2-fluorophenyl)phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 661.76 g/mol, XLogP of 12.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dimethylcarbazol-9-yl)-2,5-bis[2-(2-fluorophenyl)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 163715571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).