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

C41H28F3N3O2 — CID 134295575

IUPAC2,6-bis(2-methoxycarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCOc1ccc2c3ccccc3n(-c3cc(-c4cc(C)cc(C(F)(F)F)c4)cc(-n4c5ccccc5c5ccc(OC)cc54)c3C#N)c2c1
InChIInChI=1S/C41H28F3N3O2/c1-24-16-25(18-27(17-24)41(42,43)44)26-19-37(46-35-10-6-4-8-30(35)32-14-12-28(48-2)21-39(32)46)34(23-45)38(20-26)47-36-11-7-5-9-31(36)33-15-13-29(49-3)22-40(33)47/h4-22H,1-3H3
InChIKeySXIXDSLTDQTRNC-UHFFFAOYSA-N
MW651.69 g/mol
LogP10.76
Rot. Bonds5

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

2,6-bis(2-methoxycarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 134295575) has the molecular formula C41H28F3N3O2 and a molecular weight of 651.69 g/mol. Its IUPAC name is 2,6-bis(2-methoxycarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis(2-methoxycarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID134295575
Molecular FormulaC41H28F3N3O2
Molecular Weight651.69 g/mol
Exact Mass651.21
IUPAC Name2,6-bis(2-methoxycarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCOc1ccc2c3ccccc3n(-c3cc(-c4cc(C)cc(C(F)(F)F)c4)cc(-n4c5ccccc5c5ccc(OC)cc54)c3C#N)c2c1
InChIInChI=1S/C41H28F3N3O2/c1-24-16-25(18-27(17-24)41(42,43)44)26-19-37(46-35-10-6-4-8-30(35)32-14-12-28(48-2)21-39(32)46)34(23-45)38(20-26)47-36-11-7-5-9-31(36)33-15-13-29(49-3)22-40(33)47/h4-22H,1-3H3
InChIKeySXIXDSLTDQTRNC-UHFFFAOYSA-N
XLogP10.76
TPSA52.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.69
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2-methoxycarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis(2-methoxycarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (CID 134295575) is 2,6-bis(2-methoxycarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis(2-methoxycarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis(2-methoxycarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is COc1ccc2c3ccccc3n(-c3cc(-c4cc(C)cc(C(F)(F)F)c4)cc(-n4c5ccccc5c5ccc(OC)cc54)c3C#N)c2c1.
What is the InChIKey of 2,6-bis(2-methoxycarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is SXIXDSLTDQTRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28F3N3O2/c1-24-16-25(18-27(17-24)41(42,43)44)26-19-37(46-35-10-6-4-8-30(35)32-14-12-28(48-2)21-39(32)46)34(23-45)38(20-26)47-36-11-7-5-9-31(36)33-15-13-29(49-3)22-40(33)47/h4-22H,1-3H3.
What are the key properties of 2,6-bis(2-methoxycarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis(2-methoxycarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 651.69 g/mol, XLogP of 10.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2-methoxycarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 134295575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).