4-(cyclohexylmethyl)-2-[9-(2,3-dimethylphenyl)dibenzothiophen-2-yl]pyridine

C32H31NS — CID 166573288

IUPAC4-(cyclohexylmethyl)-2-[9-(2,3-dimethylphenyl)dibenzothiophen-2-yl]pyridine
SMILESCc1cccc(-c2cccc3sc4ccc(-c5cc(CC6CCCCC6)ccn5)cc4c23)c1C
InChIInChI=1S/C32H31NS/c1-21-8-6-11-26(22(21)2)27-12-7-13-31-32(27)28-20-25(14-15-30(28)34-31)29-19-24(16-17-33-29)18-23-9-4-3-5-10-23/h6-8,11-17,19-20,23H,3-5,9-10,18H2,1-2H3
InChIKeyKFYRXOPFFJBHOB-UHFFFAOYSA-N
MW461.67 g/mol
LogP9.52
Rot. Bonds4

About 4-(cyclohexylmethyl)-2-[9-(2,3-dimethylphenyl)dibenzothiophen-2-yl]pyridine

4-(cyclohexylmethyl)-2-[9-(2,3-dimethylphenyl)dibenzothiophen-2-yl]pyridine (PubChem CID 166573288) has the molecular formula C32H31NS and a molecular weight of 461.67 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-[9-(2,3-dimethylphenyl)dibenzothiophen-2-yl]pyridine.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-2-[9-(2,3-dimethylphenyl)dibenzothiophen-2-yl]pyridine
PubChem CID166573288
Molecular FormulaC32H31NS
Molecular Weight461.67 g/mol
Exact Mass461.22
IUPAC Name4-(cyclohexylmethyl)-2-[9-(2,3-dimethylphenyl)dibenzothiophen-2-yl]pyridine
SMILESCc1cccc(-c2cccc3sc4ccc(-c5cc(CC6CCCCC6)ccn5)cc4c23)c1C
InChIInChI=1S/C32H31NS/c1-21-8-6-11-26(22(21)2)27-12-7-13-31-32(27)28-20-25(14-15-30(28)34-31)29-19-24(16-17-33-29)18-23-9-4-3-5-10-23/h6-8,11-17,19-20,23H,3-5,9-10,18H2,1-2H3
InChIKeyKFYRXOPFFJBHOB-UHFFFAOYSA-N
XLogP9.52
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(cyclopentylmethyl)-2-(1-methyl-8-phenyldibenzothiophen-4-yl)pyridine
CID 166577234
CID 168766274
CID 168766274
8-[4-(cyclopentylmethyl)-2-pyridinyl]-2-methyl-4-phenyl-[1]benzofuro[2,3-b]pyridine
CID 167356385
4-(cyclohexylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 169038565
4-(cyclohexylmethyl)-2-[7-(2,5-difluorophenyl)dibenzothiophen-4-yl]pyridine
CID 166574736
8-[4-(cyclopentylmethyl)-2-pyridinyl]-2-methyl-5-phenyl-[1]benzofuro[2,3-b]pyridine
CID 155611470
4-(cyclopentylmethyl)-2-(7-methyl-9-phenyldibenzofuran-4-yl)pyridine
CID 169039009
4-(cyclopentylmethyl)-2-(9-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 164712443
4-[cyclopentyl(dideuterio)methyl]-2-[7-(2,6-dimethylphenyl)dibenzofuran-2-yl]pyridine
CID 166575549
8-[4-(cyclopentylmethyl)-2-pyridinyl]-2,5-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 155612523
4-[4-(cyclohexylmethyl)phenyl]-2-phenylpyridine
CID 129075043
4-(cyclopentylmethyl)-2-(8-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)germane
CID 164712310

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-2-[9-(2,3-dimethylphenyl)dibenzothiophen-2-yl]pyridine?
The IUPAC name of 4-(cyclohexylmethyl)-2-[9-(2,3-dimethylphenyl)dibenzothiophen-2-yl]pyridine (CID 166573288) is 4-(cyclohexylmethyl)-2-[9-(2,3-dimethylphenyl)dibenzothiophen-2-yl]pyridine.
What is the SMILES notation for 4-(cyclohexylmethyl)-2-[9-(2,3-dimethylphenyl)dibenzothiophen-2-yl]pyridine?
The canonical SMILES for 4-(cyclohexylmethyl)-2-[9-(2,3-dimethylphenyl)dibenzothiophen-2-yl]pyridine is Cc1cccc(-c2cccc3sc4ccc(-c5cc(CC6CCCCC6)ccn5)cc4c23)c1C.
What is the InChIKey of 4-(cyclohexylmethyl)-2-[9-(2,3-dimethylphenyl)dibenzothiophen-2-yl]pyridine?
The InChIKey is KFYRXOPFFJBHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NS/c1-21-8-6-11-26(22(21)2)27-12-7-13-31-32(27)28-20-25(14-15-30(28)34-31)29-19-24(16-17-33-29)18-23-9-4-3-5-10-23/h6-8,11-17,19-20,23H,3-5,9-10,18H2,1-2H3.
What are the key properties of 4-(cyclohexylmethyl)-2-[9-(2,3-dimethylphenyl)dibenzothiophen-2-yl]pyridine?
4-(cyclohexylmethyl)-2-[9-(2,3-dimethylphenyl)dibenzothiophen-2-yl]pyridine has a molecular weight of 461.67 g/mol, XLogP of 9.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-2-[9-(2,3-dimethylphenyl)dibenzothiophen-2-yl]pyridine is sourced from PubChem (CID 166573288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).