6-(9,9-dimethylxanthen-2-yl)-9-(4-methylphenyl)carbazole-3-carbonitrile

C35H26N2O — CID 121297434

IUPAC6-(9,9-dimethylxanthen-2-yl)-9-(4-methylphenyl)carbazole-3-carbonitrile
SMILESCc1ccc(-n2c3ccc(C#N)cc3c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4O5)ccc32)cc1
InChIInChI=1S/C35H26N2O/c1-22-8-13-26(14-9-22)37-31-15-10-23(21-36)18-27(31)28-19-24(11-16-32(28)37)25-12-17-34-30(20-25)35(2,3)29-6-4-5-7-33(29)38-34/h4-20H,1-3H3
InChIKeyMXENZCJGHOQTNE-UHFFFAOYSA-N
MW490.61 g/mol
LogP9.06
Rot. Bonds2

About 6-(9,9-dimethylxanthen-2-yl)-9-(4-methylphenyl)carbazole-3-carbonitrile

6-(9,9-dimethylxanthen-2-yl)-9-(4-methylphenyl)carbazole-3-carbonitrile (PubChem CID 121297434) has the molecular formula C35H26N2O and a molecular weight of 490.61 g/mol. Its IUPAC name is 6-(9,9-dimethylxanthen-2-yl)-9-(4-methylphenyl)carbazole-3-carbonitrile.

Molecular Properties

Compound Name6-(9,9-dimethylxanthen-2-yl)-9-(4-methylphenyl)carbazole-3-carbonitrile
PubChem CID121297434
Molecular FormulaC35H26N2O
Molecular Weight490.61 g/mol
Exact Mass490.20
IUPAC Name6-(9,9-dimethylxanthen-2-yl)-9-(4-methylphenyl)carbazole-3-carbonitrile
SMILESCc1ccc(-n2c3ccc(C#N)cc3c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4O5)ccc32)cc1
InChIInChI=1S/C35H26N2O/c1-22-8-13-26(14-9-22)37-31-15-10-23(21-36)18-27(31)28-19-24(11-16-32(28)37)25-12-17-34-30(20-25)35(2,3)29-6-4-5-7-33(29)38-34/h4-20H,1-3H3
InChIKeyMXENZCJGHOQTNE-UHFFFAOYSA-N
XLogP9.06
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 59.06
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-2-yl)-9-(4-methylphenyl)carbazole-3-carbonitrile?
The IUPAC name of 6-(9,9-dimethylxanthen-2-yl)-9-(4-methylphenyl)carbazole-3-carbonitrile (CID 121297434) is 6-(9,9-dimethylxanthen-2-yl)-9-(4-methylphenyl)carbazole-3-carbonitrile.
What is the SMILES notation for 6-(9,9-dimethylxanthen-2-yl)-9-(4-methylphenyl)carbazole-3-carbonitrile?
The canonical SMILES for 6-(9,9-dimethylxanthen-2-yl)-9-(4-methylphenyl)carbazole-3-carbonitrile is Cc1ccc(-n2c3ccc(C#N)cc3c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4O5)ccc32)cc1.
What is the InChIKey of 6-(9,9-dimethylxanthen-2-yl)-9-(4-methylphenyl)carbazole-3-carbonitrile?
The InChIKey is MXENZCJGHOQTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N2O/c1-22-8-13-26(14-9-22)37-31-15-10-23(21-36)18-27(31)28-19-24(11-16-32(28)37)25-12-17-34-30(20-25)35(2,3)29-6-4-5-7-33(29)38-34/h4-20H,1-3H3.
What are the key properties of 6-(9,9-dimethylxanthen-2-yl)-9-(4-methylphenyl)carbazole-3-carbonitrile?
6-(9,9-dimethylxanthen-2-yl)-9-(4-methylphenyl)carbazole-3-carbonitrile has a molecular weight of 490.61 g/mol, XLogP of 9.06, 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-2-yl)-9-(4-methylphenyl)carbazole-3-carbonitrile is sourced from PubChem (CID 121297434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).