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

C54H26F15N3 — CID 146238200

IUPAC3-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2c(-n3c4ccccc4c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc43)cc(C(F)(F)F)cc2-n2c3ccccc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)c1
InChIInChI=1S/C54H26F15N3/c55-50(56,57)32-14-16-35(41(23-32)53(64,65)66)29-12-18-45-39(21-29)37-8-1-3-10-43(37)71(45)47-25-34(52(61,62)63)26-48(49(47)31-7-5-6-28(20-31)27-70)72-44-11-4-2-9-38(44)40-22-30(13-19-46(40)72)36-17-15-33(51(58,59)60)24-42(36)54(67,68)69/h1-26H
InChIKeyLCJZIGPSZJVSRK-UHFFFAOYSA-N
MW1001.79 g/mol
LogP17.85
Rot. Bonds5

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

3-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 146238200) has the molecular formula C54H26F15N3 and a molecular weight of 1001.79 g/mol. Its IUPAC name is 3-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID146238200
Molecular FormulaC54H26F15N3
Molecular Weight1001.79 g/mol
Exact Mass1001.19
IUPAC Name3-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2c(-n3c4ccccc4c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc43)cc(C(F)(F)F)cc2-n2c3ccccc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)c1
InChIInChI=1S/C54H26F15N3/c55-50(56,57)32-14-16-35(41(23-32)53(64,65)66)29-12-18-45-39(21-29)37-8-1-3-10-43(37)71(45)47-25-34(52(61,62)63)26-48(49(47)31-7-5-6-28(20-31)27-70)72-44-11-4-2-9-38(44)40-22-30(13-19-46(40)72)36-17-15-33(51(58,59)60)24-42(36)54(67,68)69/h1-26H
InChIKeyLCJZIGPSZJVSRK-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

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-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 142533588
2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 146237920
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
4-[3,5-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 162609731
3-[3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238232
3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile
CID 142465716
3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138499518
2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 142466030
3,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 137392584
3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 138499904

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile (CID 146238200) is 3-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cccc(-c2c(-n3c4ccccc4c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc43)cc(C(F)(F)F)cc2-n2c3ccccc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)c1.
What is the InChIKey of 3-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is LCJZIGPSZJVSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H26F15N3/c55-50(56,57)32-14-16-35(41(23-32)53(64,65)66)29-12-18-45-39(21-29)37-8-1-3-10-43(37)71(45)47-25-34(52(61,62)63)26-48(49(47)31-7-5-6-28(20-31)27-70)72-44-11-4-2-9-38(44)40-22-30(13-19-46(40)72)36-17-15-33(51(58,59)60)24-42(36)54(67,68)69/h1-26H.
What are the key properties of 3-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
3-[2,6-bis[3-[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-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 146238200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).