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

C54H26F15N3 — CID 146238232

IUPAC3-[3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-n3c4ccccc4c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc43)c(C(F)(F)F)c(-n3c4ccccc4c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc43)c2)c1
InChIInChI=1S/C54H26F15N3/c55-50(56,57)33-14-18-35(41(25-33)52(61,62)63)30-12-16-39-37-8-1-3-10-43(37)71(45(39)21-30)47-23-32(29-7-5-6-28(20-29)27-70)24-48(49(47)54(67,68)69)72-44-11-4-2-9-38(44)40-17-13-31(22-46(40)72)36-19-15-34(51(58,59)60)26-42(36)53(64,65)66/h1-26H
InChIKeyXQWMPBYUSORMBO-UHFFFAOYSA-N
MW1001.79 g/mol
LogP17.85
Rot. Bonds5

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

3-[3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 146238232) has the molecular formula C54H26F15N3 and a molecular weight of 1001.79 g/mol. Its IUPAC name is 3-[3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID146238232
Molecular FormulaC54H26F15N3
Molecular Weight1001.79 g/mol
Exact Mass1001.19
IUPAC Name3-[3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-n3c4ccccc4c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc43)c(C(F)(F)F)c(-n3c4ccccc4c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc43)c2)c1
InChIInChI=1S/C54H26F15N3/c55-50(56,57)33-14-18-35(41(25-33)52(61,62)63)30-12-16-39-37-8-1-3-10-43(37)71(45(39)21-30)47-23-32(29-7-5-6-28(20-29)27-70)24-48(49(47)54(67,68)69)72-44-11-4-2-9-38(44)40-17-13-31(22-46(40)72)36-19-15-34(51(58,59)60)26-42(36)53(64,65)66/h1-26H
InChIKeyXQWMPBYUSORMBO-UHFFFAOYSA-N
XLogP17.85
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.79
LogP ≤ 517.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 142466030
5-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473326
3-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(3-cyanophenyl)carbazol-2-yl]benzonitrile
CID 142533608
5-[9-[5-(3-cyanophenyl)-2-[2-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 146238206
3-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238200
3-[9-[3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]-7-(3-cyanophenyl)carbazol-2-yl]benzonitrile
CID 146238055
2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 146237920
3-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 142533588
4-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473325
5-[9-[3-[2,7-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 146238063
2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 142501960
3-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146237861

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-[3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile (CID 146238232) is 3-[3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cccc(-c2cc(-n3c4ccccc4c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc43)c(C(F)(F)F)c(-n3c4ccccc4c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc43)c2)c1.
What is the InChIKey of 3-[3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is XQWMPBYUSORMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H26F15N3/c55-50(56,57)33-14-18-35(41(25-33)52(61,62)63)30-12-16-39-37-8-1-3-10-43(37)71(45(39)21-30)47-23-32(29-7-5-6-28(20-29)27-70)24-48(49(47)54(67,68)69)72-44-11-4-2-9-38(44)40-17-13-31(22-46(40)72)36-19-15-34(51(58,59)60)26-42(36)53(64,65)66/h1-26H.
What are the key properties of 3-[3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
3-[3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1001.79 g/mol, XLogP of 17.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 146238232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).