2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-(7-methyl-5-phenyl-4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine

C39H39NS — CID 171746735

IUPAC2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-(7-methyl-5-phenyl-4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine
SMILESCc1cc(-c2ccccc2)c2c(C(C)C)cc(-c3nccc4c(C)c(-c5ccc(CC(C)(C)C)cc5)sc34)cc2c1
InChIInChI=1S/C39H39NS/c1-24(2)33-22-31(21-30-19-25(3)20-34(35(30)33)28-11-9-8-10-12-28)36-38-32(17-18-40-36)26(4)37(41-38)29-15-13-27(14-16-29)23-39(5,6)7/h8-22,24H,23H2,1-7H3
InChIKeyCGGTTWHDLHJTHR-UHFFFAOYSA-N
MW553.82 g/mol
LogP11.78
Rot. Bonds5

About 2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-(7-methyl-5-phenyl-4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine

2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-(7-methyl-5-phenyl-4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine (PubChem CID 171746735) has the molecular formula C39H39NS and a molecular weight of 553.82 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-(7-methyl-5-phenyl-4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-(7-methyl-5-phenyl-4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine
PubChem CID171746735
Molecular FormulaC39H39NS
Molecular Weight553.82 g/mol
Exact Mass553.28
IUPAC Name2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-(7-methyl-5-phenyl-4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine
SMILESCc1cc(-c2ccccc2)c2c(C(C)C)cc(-c3nccc4c(C)c(-c5ccc(CC(C)(C)C)cc5)sc34)cc2c1
InChIInChI=1S/C39H39NS/c1-24(2)33-22-31(21-30-19-25(3)20-34(35(30)33)28-11-9-8-10-12-28)36-38-32(17-18-40-36)26(4)37(41-38)29-15-13-27(14-16-29)23-39(5,6)7/h8-22,24H,23H2,1-7H3
InChIKeyCGGTTWHDLHJTHR-UHFFFAOYSA-N
XLogP11.78
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.82
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-(6,7-dimethyl-4-propan-2-ylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylthieno[2,3-c]pyridine
CID 168837332
7-(3,5-dimethylphenyl)-2-(3,4-dimethyl-5-phenylthiophen-2-yl)-3-methylthieno[2,3-c]pyridine
CID 163452200
7-(3,5-dimethylphenyl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
CID 169301174
7-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
CID 170543760
2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-yl-7-(4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine
CID 176835562
8-methyl-7-phenyl-1-(4-propan-2-ylphenanthren-2-yl)-[1]benzothiolo[2,3-c]pyridine
CID 171460308
2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-naphtho[2,3-b][1]benzofuran-4-ylthieno[2,3-c]pyridine
CID 170689472
2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methyl-7-(4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine
CID 171578829
7-(4-tert-butylnaphthalen-2-yl)-2-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-3-methylthieno[2,3-c]pyridine
CID 163863699
4-(5,7-dimethyl-4-propan-2-ylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)-2-methylphenyl]furo[3,2-c]pyridine
CID 171746716
3-methyl-7-(7-methyl-4-propan-2-ylnaphthalen-2-yl)-2-[2,4,6-tri(propan-2-yl)phenyl]thieno[2,3-c]pyridine
CID 170097551
7-(4-tert-butylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine
CID 163485977

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-(7-methyl-5-phenyl-4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine?
The IUPAC name of 2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-(7-methyl-5-phenyl-4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine (CID 171746735) is 2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-(7-methyl-5-phenyl-4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine.
What is the SMILES notation for 2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-(7-methyl-5-phenyl-4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine?
The canonical SMILES for 2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-(7-methyl-5-phenyl-4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine is Cc1cc(-c2ccccc2)c2c(C(C)C)cc(-c3nccc4c(C)c(-c5ccc(CC(C)(C)C)cc5)sc34)cc2c1.
What is the InChIKey of 2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-(7-methyl-5-phenyl-4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine?
The InChIKey is CGGTTWHDLHJTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39NS/c1-24(2)33-22-31(21-30-19-25(3)20-34(35(30)33)28-11-9-8-10-12-28)36-38-32(17-18-40-36)26(4)37(41-38)29-15-13-27(14-16-29)23-39(5,6)7/h8-22,24H,23H2,1-7H3.
What are the key properties of 2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-(7-methyl-5-phenyl-4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine?
2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-(7-methyl-5-phenyl-4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine has a molecular weight of 553.82 g/mol, XLogP of 11.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-(7-methyl-5-phenyl-4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine is sourced from PubChem (CID 171746735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).