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

C40H26F3N3O2 — CID 134192414

IUPAC4-carbazol-9-yl-3-[2-(3,6-dimethoxycarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(C(F)(F)F)cc1-c1cc(C#N)ccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C40H26F3N3O2/c1-47-26-13-17-38-32(21-26)33-22-27(48-2)14-18-39(33)46(38)37-16-12-25(40(41,42)43)20-31(37)30-19-24(23-44)11-15-36(30)45-34-9-5-3-7-28(34)29-8-4-6-10-35(29)45/h3-22H,1-2H3
InChIKeyBBGHPCXVORADJT-UHFFFAOYSA-N
MW637.66 g/mol
LogP10.46
Rot. Bonds5

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

4-carbazol-9-yl-3-[2-(3,6-dimethoxycarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 134192414) has the molecular formula C40H26F3N3O2 and a molecular weight of 637.66 g/mol. Its IUPAC name is 4-carbazol-9-yl-3-[2-(3,6-dimethoxycarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-carbazol-9-yl-3-[2-(3,6-dimethoxycarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID134192414
Molecular FormulaC40H26F3N3O2
Molecular Weight637.66 g/mol
Exact Mass637.20
IUPAC Name4-carbazol-9-yl-3-[2-(3,6-dimethoxycarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(C(F)(F)F)cc1-c1cc(C#N)ccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C40H26F3N3O2/c1-47-26-13-17-38-32(21-26)33-22-27(48-2)14-18-39(33)46(38)37-16-12-25(40(41,42)43)20-31(37)30-19-24(23-44)11-15-36(30)45-34-9-5-3-7-28(34)29-8-4-6-10-35(29)45/h3-22H,1-2H3
InChIKeyBBGHPCXVORADJT-UHFFFAOYSA-N
XLogP10.46
TPSA52.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.66
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-3-[2-(3,6-dimethoxycarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4-carbazol-9-yl-3-[2-(3,6-dimethoxycarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile (CID 134192414) is 4-carbazol-9-yl-3-[2-(3,6-dimethoxycarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4-carbazol-9-yl-3-[2-(3,6-dimethoxycarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4-carbazol-9-yl-3-[2-(3,6-dimethoxycarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(C(F)(F)F)cc1-c1cc(C#N)ccc1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 4-carbazol-9-yl-3-[2-(3,6-dimethoxycarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is BBGHPCXVORADJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26F3N3O2/c1-47-26-13-17-38-32(21-26)33-22-27(48-2)14-18-39(33)46(38)37-16-12-25(40(41,42)43)20-31(37)30-19-24(23-44)11-15-36(30)45-34-9-5-3-7-28(34)29-8-4-6-10-35(29)45/h3-22H,1-2H3.
What are the key properties of 4-carbazol-9-yl-3-[2-(3,6-dimethoxycarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile?
4-carbazol-9-yl-3-[2-(3,6-dimethoxycarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 637.66 g/mol, XLogP of 10.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbazol-9-yl-3-[2-(3,6-dimethoxycarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 134192414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).