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

C43H32F3N3O4 — CID 134295554

IUPAC2,6-bis(3,6-dimethoxycarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(-c2cc(C)cc(C(F)(F)F)c2)c(-n2c3ccc(OC)cc3c3cc(OC)ccc32)c1C#N
InChIInChI=1S/C43H32F3N3O4/c1-24-16-25(18-26(17-24)43(44,45)46)31-10-15-41(48-37-11-6-27(50-2)19-32(37)33-20-28(51-3)7-12-38(33)48)36(23-47)42(31)49-39-13-8-29(52-4)21-34(39)35-22-30(53-5)9-14-40(35)49/h6-22H,1-5H3
InChIKeyLJBXEBAMTWGBDQ-UHFFFAOYSA-N
MW711.74 g/mol
LogP10.78
Rot. Bonds7

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

2,6-bis(3,6-dimethoxycarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 134295554) has the molecular formula C43H32F3N3O4 and a molecular weight of 711.74 g/mol. Its IUPAC name is 2,6-bis(3,6-dimethoxycarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis(3,6-dimethoxycarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID134295554
Molecular FormulaC43H32F3N3O4
Molecular Weight711.74 g/mol
Exact Mass711.23
IUPAC Name2,6-bis(3,6-dimethoxycarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(-c2cc(C)cc(C(F)(F)F)c2)c(-n2c3ccc(OC)cc3c3cc(OC)ccc32)c1C#N
InChIInChI=1S/C43H32F3N3O4/c1-24-16-25(18-26(17-24)43(44,45)46)31-10-15-41(48-37-11-6-27(50-2)19-32(37)33-20-28(51-3)7-12-38(33)48)36(23-47)42(31)49-39-13-8-29(52-4)21-34(39)35-22-30(53-5)9-14-40(35)49/h6-22H,1-5H3
InChIKeyLJBXEBAMTWGBDQ-UHFFFAOYSA-N
XLogP10.78
TPSA70.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.74
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3,6-dimethoxycarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis(3,6-dimethoxycarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (CID 134295554) is 2,6-bis(3,6-dimethoxycarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis(3,6-dimethoxycarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis(3,6-dimethoxycarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(-c2cc(C)cc(C(F)(F)F)c2)c(-n2c3ccc(OC)cc3c3cc(OC)ccc32)c1C#N.
What is the InChIKey of 2,6-bis(3,6-dimethoxycarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is LJBXEBAMTWGBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32F3N3O4/c1-24-16-25(18-26(17-24)43(44,45)46)31-10-15-41(48-37-11-6-27(50-2)19-32(37)33-20-28(51-3)7-12-38(33)48)36(23-47)42(31)49-39-13-8-29(52-4)21-34(39)35-22-30(53-5)9-14-40(35)49/h6-22H,1-5H3.
What are the key properties of 2,6-bis(3,6-dimethoxycarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis(3,6-dimethoxycarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 711.74 g/mol, XLogP of 10.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3,6-dimethoxycarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 134295554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).