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

C71H29F30N3 — CID 137392584

IUPAC3,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)c(-c2c(C(F)(F)F)cccc2C(F)(F)F)c(-n2c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)c1
InChIInChI=1S/C71H29F30N3/c72-62(73,74)36-8-12-40(50(26-36)68(90,91)92)32-4-16-54-44(22-32)45-23-33(41-13-9-37(63(75,76)77)27-51(41)69(93,94)95)5-17-55(45)103(54)58-20-31(30-102)21-59(61(58)60-48(66(84,85)86)2-1-3-49(60)67(87,88)89)104-56-18-6-34(42-14-10-38(64(78,79)80)28-52(42)70(96,97)98)24-46(56)47-25-35(7-19-57(47)104)43-15-11-39(65(81,82)83)29-53(43)71(99,100)101/h1-29H
InChIKeyJAQGGDRPPFOERY-UHFFFAOYSA-N
MW1493.97 g/mol
LogP26.28
Rot. Bonds7

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

3,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137392584) has the molecular formula C71H29F30N3 and a molecular weight of 1493.97 g/mol. Its IUPAC name is 3,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
PubChem CID137392584
Molecular FormulaC71H29F30N3
Molecular Weight1493.97 g/mol
Exact Mass1493.19
IUPAC Name3,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)c(-c2c(C(F)(F)F)cccc2C(F)(F)F)c(-n2c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)c1
InChIInChI=1S/C71H29F30N3/c72-62(73,74)36-8-12-40(50(26-36)68(90,91)92)32-4-16-54-44(22-32)45-23-33(41-13-9-37(63(75,76)77)27-51(41)69(93,94)95)5-17-55(45)103(54)58-20-31(30-102)21-59(61(58)60-48(66(84,85)86)2-1-3-49(60)67(87,88)89)104-56-18-6-34(42-14-10-38(64(78,79)80)28-52(42)70(96,97)98)24-46(56)47-25-35(7-19-57(47)104)43-15-11-39(65(81,82)83)29-53(43)71(99,100)101/h1-29H
InChIKeyJAQGGDRPPFOERY-UHFFFAOYSA-N
XLogP26.28
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001493.97
LogP ≤ 526.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238208
4-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 138499505
3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402067
3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 138567372
4-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 138499814
3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 137392595
3-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238200
3-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
CID 139526121
4-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499401
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134473623
3-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-6-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499837
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 139402044

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile (CID 137392584) is 3,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-n2c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)c(-c2c(C(F)(F)F)cccc2C(F)(F)F)c(-n2c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)c1.
What is the InChIKey of 3,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is JAQGGDRPPFOERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H29F30N3/c72-62(73,74)36-8-12-40(50(26-36)68(90,91)92)32-4-16-54-44(22-32)45-23-33(41-13-9-37(63(75,76)77)27-51(41)69(93,94)95)5-17-55(45)103(54)58-20-31(30-102)21-59(61(58)60-48(66(84,85)86)2-1-3-49(60)67(87,88)89)104-56-18-6-34(42-14-10-38(64(78,79)80)28-52(42)70(96,97)98)24-46(56)47-25-35(7-19-57(47)104)43-15-11-39(65(81,82)83)29-53(43)71(99,100)101/h1-29H.
What are the key properties of 3,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile?
3,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1493.97 g/mol, XLogP of 26.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137392584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).