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

C43H32F3N3O4 — CID 134295561

IUPAC4,5-bis(3,6-dimethoxycarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1cc(C#N)c(-c2cc(C)cc(C(F)(F)F)c2)cc1-n1c2ccc(OC)cc2c2cc(OC)ccc21
InChIInChI=1S/C43H32F3N3O4/c1-24-14-25(16-27(15-24)43(44,45)46)32-22-42(49-39-12-8-30(52-4)20-35(39)36-21-31(53-5)9-13-40(36)49)41(17-26(32)23-47)48-37-10-6-28(50-2)18-33(37)34-19-29(51-3)7-11-38(34)48/h6-22H,1-5H3
InChIKeyKOXXRPRQQKTOMY-UHFFFAOYSA-N
MW711.74 g/mol
LogP10.78
Rot. Bonds7

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

4,5-bis(3,6-dimethoxycarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 134295561) has the molecular formula C43H32F3N3O4 and a molecular weight of 711.74 g/mol. Its IUPAC name is 4,5-bis(3,6-dimethoxycarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4,5-bis(3,6-dimethoxycarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID134295561
Molecular FormulaC43H32F3N3O4
Molecular Weight711.74 g/mol
Exact Mass711.23
IUPAC Name4,5-bis(3,6-dimethoxycarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1cc(C#N)c(-c2cc(C)cc(C(F)(F)F)c2)cc1-n1c2ccc(OC)cc2c2cc(OC)ccc21
InChIInChI=1S/C43H32F3N3O4/c1-24-14-25(16-27(15-24)43(44,45)46)32-22-42(49-39-12-8-30(52-4)20-35(39)36-21-31(53-5)9-13-40(36)49)41(17-26(32)23-47)48-37-10-6-28(50-2)18-33(37)34-19-29(51-3)7-11-38(34)48/h6-22H,1-5H3
InChIKeyKOXXRPRQQKTOMY-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 4,5-bis(3,6-dimethoxycarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4,5-bis(3,6-dimethoxycarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (CID 134295561) is 4,5-bis(3,6-dimethoxycarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4,5-bis(3,6-dimethoxycarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4,5-bis(3,6-dimethoxycarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1cc(C#N)c(-c2cc(C)cc(C(F)(F)F)c2)cc1-n1c2ccc(OC)cc2c2cc(OC)ccc21.
What is the InChIKey of 4,5-bis(3,6-dimethoxycarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is KOXXRPRQQKTOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32F3N3O4/c1-24-14-25(16-27(15-24)43(44,45)46)32-22-42(49-39-12-8-30(52-4)20-35(39)36-21-31(53-5)9-13-40(36)49)41(17-26(32)23-47)48-37-10-6-28(50-2)18-33(37)34-19-29(51-3)7-11-38(34)48/h6-22H,1-5H3.
What are the key properties of 4,5-bis(3,6-dimethoxycarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
4,5-bis(3,6-dimethoxycarbazol-9-yl)-2-[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 4,5-bis(3,6-dimethoxycarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 134295561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).