3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile

C68H45F6N5 — CID 153496727

IUPAC3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESCC(C)(C)Cc1cccc(-c2c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4cc(C(F)(F)F)ccc43)c(C#N)c(-n3c4ccccc4c4cc(C(F)(F)F)ccc43)c2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C68H45F6N5/c1-66(2,3)38-40-17-16-18-41(35-40)61-64(78-53-25-10-4-19-44(53)45-20-5-11-26-54(45)78)62(76-57-29-14-8-23-48(57)50-36-42(67(69,70)71)31-33-59(50)76)52(39-75)63(65(61)79-55-27-12-6-21-46(55)47-22-7-13-28-56(47)79)77-58-30-15-9-24-49(58)51-37-43(68(72,73)74)32-34-60(51)77/h4-37H,38H2,1-3H3
InChIKeyKMOSJQLPKAPQTA-UHFFFAOYSA-N
MW1046.13 g/mol
LogP19.24
Rot. Bonds6

About 3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile

3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile (PubChem CID 153496727) has the molecular formula C68H45F6N5 and a molecular weight of 1046.13 g/mol. Its IUPAC name is 3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
PubChem CID153496727
Molecular FormulaC68H45F6N5
Molecular Weight1046.13 g/mol
Exact Mass1045.36
IUPAC Name3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESCC(C)(C)Cc1cccc(-c2c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4cc(C(F)(F)F)ccc43)c(C#N)c(-n3c4ccccc4c4cc(C(F)(F)F)ccc43)c2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C68H45F6N5/c1-66(2,3)38-40-17-16-18-41(35-40)61-64(78-53-25-10-4-19-44(53)45-20-5-11-26-54(45)78)62(76-57-29-14-8-23-48(57)50-36-42(67(69,70)71)31-33-59(50)76)52(39-75)63(65(61)79-55-27-12-6-21-46(55)47-22-7-13-28-56(47)79)77-58-30-15-9-24-49(58)51-37-43(68(72,73)74)32-34-60(51)77/h4-37H,38H2,1-3H3
InChIKeyKMOSJQLPKAPQTA-UHFFFAOYSA-N
XLogP19.24
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.13
LogP ≤ 519.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-3,5-bis(pyrido[3,4-b]indol-9-yl)benzonitrile
CID 146631490
2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile
CID 137369191
3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile
CID 137368920
2,3,5,6-tetra(carbazol-9-yl)-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 121303123
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]benzonitrile
CID 153496723
2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,5-di(carbazol-9-yl)pyridine-4-carbonitrile
CID 137369356
3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
2,4,5,6-tetrakis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 146532465
2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162571728
2,3,5,6-tetrakis(benzo[c]carbazol-7-yl)-4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 121303132
4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 139559752
2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 121312232

Frequently Asked Questions

What is the IUPAC name of 3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile (CID 153496727) is 3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile is CC(C)(C)Cc1cccc(-c2c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4cc(C(F)(F)F)ccc43)c(C#N)c(-n3c4ccccc4c4cc(C(F)(F)F)ccc43)c2-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The InChIKey is KMOSJQLPKAPQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H45F6N5/c1-66(2,3)38-40-17-16-18-41(35-40)61-64(78-53-25-10-4-19-44(53)45-20-5-11-26-54(45)78)62(76-57-29-14-8-23-48(57)50-36-42(67(69,70)71)31-33-59(50)76)52(39-75)63(65(61)79-55-27-12-6-21-46(55)47-22-7-13-28-56(47)79)77-58-30-15-9-24-49(58)51-37-43(68(72,73)74)32-34-60(51)77/h4-37H,38H2,1-3H3.
What are the key properties of 3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile has a molecular weight of 1046.13 g/mol, XLogP of 19.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 153496727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).