4-(2,2-dimethylpropyl)-5-methyl-2-(1-phenyldibenzothiophen-4-yl)pyridine

C29H27NS — CID 166573430

IUPAC4-(2,2-dimethylpropyl)-5-methyl-2-(1-phenyldibenzothiophen-4-yl)pyridine
SMILESCc1cnc(-c2ccc(-c3ccccc3)c3c2sc2ccccc23)cc1CC(C)(C)C
InChIInChI=1S/C29H27NS/c1-19-18-30-25(16-21(19)17-29(2,3)4)23-15-14-22(20-10-6-5-7-11-20)27-24-12-8-9-13-26(24)31-28(23)27/h5-16,18H,17H2,1-4H3
InChIKeyDBZMLHBYXLYKIE-UHFFFAOYSA-N
MW421.61 g/mol
LogP8.68
Rot. Bonds3

About 4-(2,2-dimethylpropyl)-5-methyl-2-(1-phenyldibenzothiophen-4-yl)pyridine

4-(2,2-dimethylpropyl)-5-methyl-2-(1-phenyldibenzothiophen-4-yl)pyridine (PubChem CID 166573430) has the molecular formula C29H27NS and a molecular weight of 421.61 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-5-methyl-2-(1-phenyldibenzothiophen-4-yl)pyridine.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-5-methyl-2-(1-phenyldibenzothiophen-4-yl)pyridine
PubChem CID166573430
Molecular FormulaC29H27NS
Molecular Weight421.61 g/mol
Exact Mass421.19
IUPAC Name4-(2,2-dimethylpropyl)-5-methyl-2-(1-phenyldibenzothiophen-4-yl)pyridine
SMILESCc1cnc(-c2ccc(-c3ccccc3)c3c2sc2ccccc23)cc1CC(C)(C)C
InChIInChI=1S/C29H27NS/c1-19-18-30-25(16-21(19)17-29(2,3)4)23-15-14-22(20-10-6-5-7-11-20)27-24-12-8-9-13-26(24)31-28(23)27/h5-16,18H,17H2,1-4H3
InChIKeyDBZMLHBYXLYKIE-UHFFFAOYSA-N
XLogP8.68
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-diphenyldibenzothiophene
CID 145331773
4-(2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-[12-(trideuteriomethyl)-3,14-dioxa-22-thiahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-5-yl]pyridine
CID 167346394
4-(3-methylbutan-2-yl)-2-(1-phenyldibenzothiophen-4-yl)pyridine
CID 166574230
4-(3-methylphenyl)-1-phenyldibenzothiophene
CID 129266942
4-(2,2-dimethylpropyl)-5-methyl-2-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166574136
2-(2,4-dimethyl-5-phenylphenyl)-5-(2,2-dimethylpropyl)-4-methylpyridine
CID 168721242
4-(2,2-dimethylpropyl)-5-methyl-2-(1-phenyldibenzofuran-4-yl)pyridine;4-(2,2-dimethylpropyl)-2-phenylpyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 169039106
2-(2,3-dimethyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine
CID 168829201
5-(2,2-dimethylpropyl)-4-methyl-2-phenylpyridine
CID 129022095
2-(6,9-diphenyldibenzothiophen-4-yl)-4-methylpyridine
CID 166577291
4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine
CID 168829498
1-[4-(2,2-dimethylpropyl)phenyl]dibenzothiophene
CID 154989327

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-5-methyl-2-(1-phenyldibenzothiophen-4-yl)pyridine?
The IUPAC name of 4-(2,2-dimethylpropyl)-5-methyl-2-(1-phenyldibenzothiophen-4-yl)pyridine (CID 166573430) is 4-(2,2-dimethylpropyl)-5-methyl-2-(1-phenyldibenzothiophen-4-yl)pyridine.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-5-methyl-2-(1-phenyldibenzothiophen-4-yl)pyridine?
The canonical SMILES for 4-(2,2-dimethylpropyl)-5-methyl-2-(1-phenyldibenzothiophen-4-yl)pyridine is Cc1cnc(-c2ccc(-c3ccccc3)c3c2sc2ccccc23)cc1CC(C)(C)C.
What is the InChIKey of 4-(2,2-dimethylpropyl)-5-methyl-2-(1-phenyldibenzothiophen-4-yl)pyridine?
The InChIKey is DBZMLHBYXLYKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NS/c1-19-18-30-25(16-21(19)17-29(2,3)4)23-15-14-22(20-10-6-5-7-11-20)27-24-12-8-9-13-26(24)31-28(23)27/h5-16,18H,17H2,1-4H3.
What are the key properties of 4-(2,2-dimethylpropyl)-5-methyl-2-(1-phenyldibenzothiophen-4-yl)pyridine?
4-(2,2-dimethylpropyl)-5-methyl-2-(1-phenyldibenzothiophen-4-yl)pyridine has a molecular weight of 421.61 g/mol, XLogP of 8.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-5-methyl-2-(1-phenyldibenzothiophen-4-yl)pyridine is sourced from PubChem (CID 166573430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).