3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile

C63H37F12N5 — CID 137368865

IUPAC3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)cc(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1C#N
InChIInChI=1S/C63H37F12N5/c1-31-5-17-48-43(21-31)44-22-32(2)6-18-49(44)79(48)58-47(30-76)59(80-50-19-7-33(3)23-45(50)46-24-34(4)8-20-51(46)80)57(78-54-27-37(62(70,71)72)11-15-41(54)42-16-12-38(28-55(42)78)63(73,74)75)29-56(58)77-52-25-35(60(64,65)66)9-13-39(52)40-14-10-36(26-53(40)77)61(67,68)69/h5-29H,1-4H3
InChIKeyVCRHSAQGUVKZQT-UHFFFAOYSA-N
MW1092.00 g/mol
LogP19.26
Rot. Bonds4

About 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile

3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile (PubChem CID 137368865) has the molecular formula C63H37F12N5 and a molecular weight of 1092.00 g/mol. Its IUPAC name is 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
PubChem CID137368865
Molecular FormulaC63H37F12N5
Molecular Weight1092.00 g/mol
Exact Mass1091.29
IUPAC Name3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)cc(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1C#N
InChIInChI=1S/C63H37F12N5/c1-31-5-17-48-43(21-31)44-22-32(2)6-18-49(44)79(48)58-47(30-76)59(80-50-19-7-33(3)23-45(50)46-24-34(4)8-20-51(46)80)57(78-54-27-37(62(70,71)72)11-15-41(54)42-16-12-38(28-55(42)78)63(73,74)75)29-56(58)77-52-25-35(60(64,65)66)9-13-39(52)40-14-10-36(26-53(40)77)61(67,68)69/h5-29H,1-4H3
InChIKeyVCRHSAQGUVKZQT-UHFFFAOYSA-N
XLogP19.26
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001092.00
LogP ≤ 519.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-bis(3,6-dimethylcarbazol-9-yl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile
CID 158379892
2,4,5,6-tetrakis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 146532465
4-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 160559431
2,6-bis(2,7-dimethylcarbazol-9-yl)-3-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162611014
3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile
CID 137368920
2,3-bis(benzo[b]carbazol-5-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
CID 137369012
4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162180279
2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,5-di(carbazol-9-yl)pyridine-4-carbonitrile
CID 137369356
4-[4-cyano-2-(trifluoromethyl)phenyl]-2-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 158810448
4-[2,4-bis(trifluoromethyl)phenyl]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile
CID 138567394
2,6-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile;2,6-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile;4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 158283919
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 139402021

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile?
The IUPAC name of 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile (CID 137368865) is 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)cc(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1C#N.
What is the InChIKey of 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile?
The InChIKey is VCRHSAQGUVKZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H37F12N5/c1-31-5-17-48-43(21-31)44-22-32(2)6-18-49(44)79(48)58-47(30-76)59(80-50-19-7-33(3)23-45(50)46-24-34(4)8-20-51(46)80)57(78-54-27-37(62(70,71)72)11-15-41(54)42-16-12-38(28-55(42)78)63(73,74)75)29-56(58)77-52-25-35(60(64,65)66)9-13-39(52)40-14-10-36(26-53(40)77)61(67,68)69/h5-29H,1-4H3.
What are the key properties of 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile?
3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile has a molecular weight of 1092.00 g/mol, XLogP of 19.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 137368865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).