2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3-phenylphenyl)thieno[3,2-b]pyridine

C31H29NS — CID 155628498

IUPAC2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3-phenylphenyl)thieno[3,2-b]pyridine
SMILESCc1cc(C(C)(C)C)cc(C)c1-c1cc2nc(-c3cccc(-c4ccccc4)c3)ccc2s1
InChIInChI=1S/C31H29NS/c1-20-16-25(31(3,4)5)17-21(2)30(20)29-19-27-28(33-29)15-14-26(32-27)24-13-9-12-23(18-24)22-10-7-6-8-11-22/h6-19H,1-5H3
InChIKeyZWJYQVHZUWYHJR-UHFFFAOYSA-N
MW447.65 g/mol
LogP9.21
Rot. Bonds3

About 2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3-phenylphenyl)thieno[3,2-b]pyridine

2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3-phenylphenyl)thieno[3,2-b]pyridine (PubChem CID 155628498) has the molecular formula C31H29NS and a molecular weight of 447.65 g/mol. Its IUPAC name is 2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3-phenylphenyl)thieno[3,2-b]pyridine.

Molecular Properties

Compound Name2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3-phenylphenyl)thieno[3,2-b]pyridine
PubChem CID155628498
Molecular FormulaC31H29NS
Molecular Weight447.65 g/mol
Exact Mass447.20
IUPAC Name2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3-phenylphenyl)thieno[3,2-b]pyridine
SMILESCc1cc(C(C)(C)C)cc(C)c1-c1cc2nc(-c3cccc(-c4ccccc4)c3)ccc2s1
InChIInChI=1S/C31H29NS/c1-20-16-25(31(3,4)5)17-21(2)30(20)29-19-27-28(33-29)15-14-26(32-27)24-13-9-12-23(18-24)22-10-7-6-8-11-22/h6-19H,1-5H3
InChIKeyZWJYQVHZUWYHJR-UHFFFAOYSA-N
XLogP9.21
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.65
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3,5-dimethylphenyl)-2-phenylthieno[3,2-b]pyridine
CID 155226369
5-(3-tert-butyl-5-methylphenyl)-2-[2,6-di(propan-2-yl)phenyl]thieno[3,2-b]pyridine
CID 155629261
5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155628859
2-(4-tert-butyl-2,6-dimethylphenyl)-5-phenylfuro[3,2-b]pyridine
CID 155628521
2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 170681601
2-[3-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 147771386
5-(3,5-dimethylphenyl)-2-naphthalen-2-ylthieno[3,2-b]pyridine
CID 155629233
2-(2,6-dimethylphenyl)-5-(3-phenylphenyl)furo[3,2-b]pyridine
CID 155628953
8-[2-(3,5-ditert-butylphenyl)thieno[3,2-b]pyridin-5-yl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 155629206
6-(3-tert-butyl-5-methylphenyl)-2-phenylthieno[3,2-c]pyridine
CID 155626337
2-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine
CID 155626404
2-(3,5-dimethylphenyl)-5-(3-phenylphenyl)thieno[2,3-c]pyridine
CID 155626807

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3-phenylphenyl)thieno[3,2-b]pyridine?
The IUPAC name of 2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3-phenylphenyl)thieno[3,2-b]pyridine (CID 155628498) is 2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3-phenylphenyl)thieno[3,2-b]pyridine.
What is the SMILES notation for 2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3-phenylphenyl)thieno[3,2-b]pyridine?
The canonical SMILES for 2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3-phenylphenyl)thieno[3,2-b]pyridine is Cc1cc(C(C)(C)C)cc(C)c1-c1cc2nc(-c3cccc(-c4ccccc4)c3)ccc2s1.
What is the InChIKey of 2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3-phenylphenyl)thieno[3,2-b]pyridine?
The InChIKey is ZWJYQVHZUWYHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NS/c1-20-16-25(31(3,4)5)17-21(2)30(20)29-19-27-28(33-29)15-14-26(32-27)24-13-9-12-23(18-24)22-10-7-6-8-11-22/h6-19H,1-5H3.
What are the key properties of 2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3-phenylphenyl)thieno[3,2-b]pyridine?
2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3-phenylphenyl)thieno[3,2-b]pyridine has a molecular weight of 447.65 g/mol, XLogP of 9.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3-phenylphenyl)thieno[3,2-b]pyridine is sourced from PubChem (CID 155628498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).