6-(9,9-dimethylxanthen-3-yl)-9-[4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile

C35H23F3N2O — CID 121297511

IUPAC6-(9,9-dimethylxanthen-3-yl)-9-[4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile
SMILESCC1(C)c2ccccc2Oc2cc(-c3ccc4c(c3)c3cc(C#N)ccc3n4-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C35H23F3N2O/c1-34(2)28-5-3-4-6-32(28)41-33-19-23(8-14-29(33)34)22-9-16-31-27(18-22)26-17-21(20-39)7-15-30(26)40(31)25-12-10-24(11-13-25)35(36,37)38/h3-19H,1-2H3
InChIKeyHPKUXFCVJNHATH-UHFFFAOYSA-N
MW544.58 g/mol
LogP9.77
Rot. Bonds2

About 6-(9,9-dimethylxanthen-3-yl)-9-[4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile

6-(9,9-dimethylxanthen-3-yl)-9-[4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile (PubChem CID 121297511) has the molecular formula C35H23F3N2O and a molecular weight of 544.58 g/mol. Its IUPAC name is 6-(9,9-dimethylxanthen-3-yl)-9-[4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name6-(9,9-dimethylxanthen-3-yl)-9-[4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile
PubChem CID121297511
Molecular FormulaC35H23F3N2O
Molecular Weight544.58 g/mol
Exact Mass544.18
IUPAC Name6-(9,9-dimethylxanthen-3-yl)-9-[4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile
SMILESCC1(C)c2ccccc2Oc2cc(-c3ccc4c(c3)c3cc(C#N)ccc3n4-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C35H23F3N2O/c1-34(2)28-5-3-4-6-32(28)41-33-19-23(8-14-29(33)34)22-9-16-31-27(18-22)26-17-21(20-39)7-15-30(26)40(31)25-12-10-24(11-13-25)35(36,37)38/h3-19H,1-2H3
InChIKeyHPKUXFCVJNHATH-UHFFFAOYSA-N
XLogP9.77
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.58
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(9,9-dimethylxanthen-3-yl)-9-[4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile?
The IUPAC name of 6-(9,9-dimethylxanthen-3-yl)-9-[4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile (CID 121297511) is 6-(9,9-dimethylxanthen-3-yl)-9-[4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 6-(9,9-dimethylxanthen-3-yl)-9-[4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 6-(9,9-dimethylxanthen-3-yl)-9-[4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile is CC1(C)c2ccccc2Oc2cc(-c3ccc4c(c3)c3cc(C#N)ccc3n4-c3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 6-(9,9-dimethylxanthen-3-yl)-9-[4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile?
The InChIKey is HPKUXFCVJNHATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23F3N2O/c1-34(2)28-5-3-4-6-32(28)41-33-19-23(8-14-29(33)34)22-9-16-31-27(18-22)26-17-21(20-39)7-15-30(26)40(31)25-12-10-24(11-13-25)35(36,37)38/h3-19H,1-2H3.
What are the key properties of 6-(9,9-dimethylxanthen-3-yl)-9-[4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile?
6-(9,9-dimethylxanthen-3-yl)-9-[4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile has a molecular weight of 544.58 g/mol, XLogP of 9.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9,9-dimethylxanthen-3-yl)-9-[4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 121297511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).