2-(3,5-dimethylphenyl)-6-(4-fluoro-4-methylcyclohexyl)-8-methylbenzo[cd]indole

C27H28FN — CID 167269017

IUPAC2-(3,5-dimethylphenyl)-6-(4-fluoro-4-methylcyclohexyl)-8-methylbenzo[cd]indole
SMILESCc1cc(C)cc(C2=Nc3c(C)cc(C4CCC(C)(F)CC4)c4cccc2c34)c1
InChIInChI=1S/C27H28FN/c1-16-12-17(2)14-20(13-16)26-22-7-5-6-21-23(15-18(3)25(29-26)24(21)22)19-8-10-27(4,28)11-9-19/h5-7,12-15,19H,8-11H2,1-4H3
InChIKeyZDOXLOUGJNUSMO-UHFFFAOYSA-N
MW385.53 g/mol
LogP7.63
Rot. Bonds2

About 2-(3,5-dimethylphenyl)-6-(4-fluoro-4-methylcyclohexyl)-8-methylbenzo[cd]indole

2-(3,5-dimethylphenyl)-6-(4-fluoro-4-methylcyclohexyl)-8-methylbenzo[cd]indole (PubChem CID 167269017) has the molecular formula C27H28FN and a molecular weight of 385.53 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-6-(4-fluoro-4-methylcyclohexyl)-8-methylbenzo[cd]indole.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-6-(4-fluoro-4-methylcyclohexyl)-8-methylbenzo[cd]indole
PubChem CID167269017
Molecular FormulaC27H28FN
Molecular Weight385.53 g/mol
Exact Mass385.22
IUPAC Name2-(3,5-dimethylphenyl)-6-(4-fluoro-4-methylcyclohexyl)-8-methylbenzo[cd]indole
SMILESCc1cc(C)cc(C2=Nc3c(C)cc(C4CCC(C)(F)CC4)c4cccc2c34)c1
InChIInChI=1S/C27H28FN/c1-16-12-17(2)14-20(13-16)26-22-7-5-6-21-23(15-18(3)25(29-26)24(21)22)19-8-10-27(4,28)11-9-19/h5-7,12-15,19H,8-11H2,1-4H3
InChIKeyZDOXLOUGJNUSMO-UHFFFAOYSA-N
XLogP7.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-6-(4-fluoro-4-methylcyclohexyl)-8-methylbenzo[cd]indole?
The IUPAC name of 2-(3,5-dimethylphenyl)-6-(4-fluoro-4-methylcyclohexyl)-8-methylbenzo[cd]indole (CID 167269017) is 2-(3,5-dimethylphenyl)-6-(4-fluoro-4-methylcyclohexyl)-8-methylbenzo[cd]indole.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-6-(4-fluoro-4-methylcyclohexyl)-8-methylbenzo[cd]indole?
The canonical SMILES for 2-(3,5-dimethylphenyl)-6-(4-fluoro-4-methylcyclohexyl)-8-methylbenzo[cd]indole is Cc1cc(C)cc(C2=Nc3c(C)cc(C4CCC(C)(F)CC4)c4cccc2c34)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-6-(4-fluoro-4-methylcyclohexyl)-8-methylbenzo[cd]indole?
The InChIKey is ZDOXLOUGJNUSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN/c1-16-12-17(2)14-20(13-16)26-22-7-5-6-21-23(15-18(3)25(29-26)24(21)22)19-8-10-27(4,28)11-9-19/h5-7,12-15,19H,8-11H2,1-4H3.
What are the key properties of 2-(3,5-dimethylphenyl)-6-(4-fluoro-4-methylcyclohexyl)-8-methylbenzo[cd]indole?
2-(3,5-dimethylphenyl)-6-(4-fluoro-4-methylcyclohexyl)-8-methylbenzo[cd]indole has a molecular weight of 385.53 g/mol, XLogP of 7.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-6-(4-fluoro-4-methylcyclohexyl)-8-methylbenzo[cd]indole is sourced from PubChem (CID 167269017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).