2-(4-tert-butylnaphthalen-2-yl)-4-[5-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine

C31H31NS — CID 171741518

IUPAC2-(4-tert-butylnaphthalen-2-yl)-4-[5-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine
SMILESCC(C)Cc1ccc2sc(-c3ccnc(-c4cc(C(C)(C)C)c5ccccc5c4)c3)cc2c1
InChIInChI=1S/C31H31NS/c1-20(2)14-21-10-11-29-25(15-21)19-30(33-29)23-12-13-32-28(18-23)24-16-22-8-6-7-9-26(22)27(17-24)31(3,4)5/h6-13,15-20H,14H2,1-5H3
InChIKeyVRZJFFBFMCTKMR-UHFFFAOYSA-N
MW449.66 g/mol
LogP9.28
Rot. Bonds4

About 2-(4-tert-butylnaphthalen-2-yl)-4-[5-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine

2-(4-tert-butylnaphthalen-2-yl)-4-[5-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine (PubChem CID 171741518) has the molecular formula C31H31NS and a molecular weight of 449.66 g/mol. Its IUPAC name is 2-(4-tert-butylnaphthalen-2-yl)-4-[5-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine.

Molecular Properties

Compound Name2-(4-tert-butylnaphthalen-2-yl)-4-[5-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine
PubChem CID171741518
Molecular FormulaC31H31NS
Molecular Weight449.66 g/mol
Exact Mass449.22
IUPAC Name2-(4-tert-butylnaphthalen-2-yl)-4-[5-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine
SMILESCC(C)Cc1ccc2sc(-c3ccnc(-c4cc(C(C)(C)C)c5ccccc5c4)c3)cc2c1
InChIInChI=1S/C31H31NS/c1-20(2)14-21-10-11-29-25(15-21)19-30(33-29)23-12-13-32-28(18-23)24-16-22-8-6-7-9-26(22)27(17-24)31(3,4)5/h6-13,15-20H,14H2,1-5H3
InChIKeyVRZJFFBFMCTKMR-UHFFFAOYSA-N
XLogP9.28
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.66
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-5-(2-methylpropyl)thieno[3,2-b]pyridine
CID 171741379
2-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-5-(2-methylpropyl)thieno[2,3-b]pyridine
CID 171742112
15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 154599278
7-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(2-methylpropyl)thieno[3,2-b]pyridine
CID 171741407
7-(4-tert-butylnaphthalen-2-yl)-2-[5-(2-methylpropyl)-1-benzofuran-2-yl]thieno[2,3-c]pyridine
CID 171718506
2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-1,3-benzothiazole
CID 156665312
4-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-6-(2-methylpropyl)-1-benzofuran-3-yl]thieno[3,2-c]pyridine
CID 171717527
7-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-3-(2-methylpropyl)-1-benzothiophen-5-yl]thieno[2,3-c]pyridine
CID 171717762
2-(4-tert-butylnaphthalen-2-yl)-4-[3-(2-methylpropyl)-1-benzofuran-5-yl]pyridine
CID 171741679
7-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-6-(2-methylpropyl)-1-benzothiophen-3-yl]furo[2,3-c]pyridine
CID 171717652
4-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-3-(2-methylpropyl)furo[3,2-c]pyridine
CID 171741873
4-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-7-(2-methylpropyl)furo[2,3-c]pyridine
CID 171741748

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylnaphthalen-2-yl)-4-[5-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine?
The IUPAC name of 2-(4-tert-butylnaphthalen-2-yl)-4-[5-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine (CID 171741518) is 2-(4-tert-butylnaphthalen-2-yl)-4-[5-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine.
What is the SMILES notation for 2-(4-tert-butylnaphthalen-2-yl)-4-[5-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine?
The canonical SMILES for 2-(4-tert-butylnaphthalen-2-yl)-4-[5-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine is CC(C)Cc1ccc2sc(-c3ccnc(-c4cc(C(C)(C)C)c5ccccc5c4)c3)cc2c1.
What is the InChIKey of 2-(4-tert-butylnaphthalen-2-yl)-4-[5-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine?
The InChIKey is VRZJFFBFMCTKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NS/c1-20(2)14-21-10-11-29-25(15-21)19-30(33-29)23-12-13-32-28(18-23)24-16-22-8-6-7-9-26(22)27(17-24)31(3,4)5/h6-13,15-20H,14H2,1-5H3.
What are the key properties of 2-(4-tert-butylnaphthalen-2-yl)-4-[5-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine?
2-(4-tert-butylnaphthalen-2-yl)-4-[5-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine has a molecular weight of 449.66 g/mol, XLogP of 9.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylnaphthalen-2-yl)-4-[5-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine is sourced from PubChem (CID 171741518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).