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

C60H32F9N3 — CID 118058946

IUPAC3,5-bis(benzo[b]carbazol-5-yl)-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1c(-c2ccc(C(F)(F)F)cc2)c(-n2c3ccccc3c3cc4ccccc4cc32)c(-c2ccc(C(F)(F)F)cc2)c(-n2c3ccccc3c3cc4ccccc4cc32)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C60H32F9N3/c61-58(62,63)41-23-17-34(18-24-41)53-48(33-70)54(35-19-25-42(26-20-35)59(64,65)66)57(72-50-16-8-6-14-45(50)47-30-38-10-2-4-12-40(38)32-52(47)72)55(36-21-27-43(28-22-36)60(67,68)69)56(53)71-49-15-7-5-13-44(49)46-29-37-9-1-3-11-39(37)31-51(46)71/h1-32H
InChIKeyVRELMUFBLNEACG-UHFFFAOYSA-N
MW965.92 g/mol
LogP18.12
Rot. Bonds5

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

3,5-bis(benzo[b]carbazol-5-yl)-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 118058946) has the molecular formula C60H32F9N3 and a molecular weight of 965.92 g/mol. Its IUPAC name is 3,5-bis(benzo[b]carbazol-5-yl)-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis(benzo[b]carbazol-5-yl)-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID118058946
Molecular FormulaC60H32F9N3
Molecular Weight965.92 g/mol
Exact Mass965.25
IUPAC Name3,5-bis(benzo[b]carbazol-5-yl)-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1c(-c2ccc(C(F)(F)F)cc2)c(-n2c3ccccc3c3cc4ccccc4cc32)c(-c2ccc(C(F)(F)F)cc2)c(-n2c3ccccc3c3cc4ccccc4cc32)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C60H32F9N3/c61-58(62,63)41-23-17-34(18-24-41)53-48(33-70)54(35-19-25-42(26-20-35)59(64,65)66)57(72-50-16-8-6-14-45(50)47-30-38-10-2-4-12-40(38)32-52(47)72)55(36-21-27-43(28-22-36)60(67,68)69)56(53)71-49-15-7-5-13-44(49)46-29-37-9-1-3-11-39(37)31-51(46)71/h1-32H
InChIKeyVRELMUFBLNEACG-UHFFFAOYSA-N
XLogP18.12
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.92
LogP ≤ 518.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(benzo[b]carbazol-5-yl)-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3,5-bis(benzo[b]carbazol-5-yl)-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile (CID 118058946) is 3,5-bis(benzo[b]carbazol-5-yl)-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis(benzo[b]carbazol-5-yl)-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis(benzo[b]carbazol-5-yl)-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile is N#Cc1c(-c2ccc(C(F)(F)F)cc2)c(-n2c3ccccc3c3cc4ccccc4cc32)c(-c2ccc(C(F)(F)F)cc2)c(-n2c3ccccc3c3cc4ccccc4cc32)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3,5-bis(benzo[b]carbazol-5-yl)-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is VRELMUFBLNEACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H32F9N3/c61-58(62,63)41-23-17-34(18-24-41)53-48(33-70)54(35-19-25-42(26-20-35)59(64,65)66)57(72-50-16-8-6-14-45(50)47-30-38-10-2-4-12-40(38)32-52(47)72)55(36-21-27-43(28-22-36)60(67,68)69)56(53)71-49-15-7-5-13-44(49)46-29-37-9-1-3-11-39(37)31-51(46)71/h1-32H.
What are the key properties of 3,5-bis(benzo[b]carbazol-5-yl)-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile?
3,5-bis(benzo[b]carbazol-5-yl)-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 965.92 g/mol, XLogP of 18.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(benzo[b]carbazol-5-yl)-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 118058946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).