3-tert-butyl-7-(4-cyclohexylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine

C38H43NS — CID 163843859

IUPAC3-tert-butyl-7-(4-cyclohexylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
SMILESCC(C)(C)Cc1ccc(-c2sc3c(-c4cc(C5CCCCC5)c5ccccc5c4)nccc3c2C(C)(C)C)cc1
InChIInChI=1S/C38H43NS/c1-37(2,3)24-25-16-18-27(19-17-25)35-33(38(4,5)6)31-20-21-39-34(36(31)40-35)29-22-28-14-10-11-15-30(28)32(23-29)26-12-8-7-9-13-26/h10-11,14-23,26H,7-9,12-13,24H2,1-6H3
InChIKeyREGCEALMLVBPRX-UHFFFAOYSA-N
MW545.84 g/mol
LogP11.72
Rot. Bonds4

About 3-tert-butyl-7-(4-cyclohexylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine

3-tert-butyl-7-(4-cyclohexylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine (PubChem CID 163843859) has the molecular formula C38H43NS and a molecular weight of 545.84 g/mol. Its IUPAC name is 3-tert-butyl-7-(4-cyclohexylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine.

Molecular Properties

Compound Name3-tert-butyl-7-(4-cyclohexylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
PubChem CID163843859
Molecular FormulaC38H43NS
Molecular Weight545.84 g/mol
Exact Mass545.31
IUPAC Name3-tert-butyl-7-(4-cyclohexylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
SMILESCC(C)(C)Cc1ccc(-c2sc3c(-c4cc(C5CCCCC5)c5ccccc5c4)nccc3c2C(C)(C)C)cc1
InChIInChI=1S/C38H43NS/c1-37(2,3)24-25-16-18-27(19-17-25)35-33(38(4,5)6)31-20-21-39-34(36(31)40-35)29-22-28-14-10-11-15-30(28)32(23-29)26-12-8-7-9-13-26/h10-11,14-23,26H,7-9,12-13,24H2,1-6H3
InChIKeyREGCEALMLVBPRX-UHFFFAOYSA-N
XLogP11.72
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.84
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-cyclohexylnaphthalen-2-yl)pyridine
CID 151672522
7-(4-tert-butylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine
CID 163485977
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
1-(4-tert-butylnaphthalen-2-yl)-8-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine
CID 154599302
2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-naphtho[2,3-b][1]benzofuran-4-ylthieno[2,3-c]pyridine
CID 170689472
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
9-(4-tert-butylnaphthalen-2-yl)-4-cyclohexyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 162503647
4-tert-butyl-9-[4-(2,2-dimethylpropyl)naphthalen-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
CID 170545599
[4-[7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]phenyl]-triethylsilane
CID 163651391
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
[7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-cyclohexyl-di(pentan-3-yl)silane
CID 170660437
[7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-cyclohexyl-di(propan-2-yl)silane
CID 170660435

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-(4-cyclohexylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
The IUPAC name of 3-tert-butyl-7-(4-cyclohexylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine (CID 163843859) is 3-tert-butyl-7-(4-cyclohexylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine.
What is the SMILES notation for 3-tert-butyl-7-(4-cyclohexylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
The canonical SMILES for 3-tert-butyl-7-(4-cyclohexylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine is CC(C)(C)Cc1ccc(-c2sc3c(-c4cc(C5CCCCC5)c5ccccc5c4)nccc3c2C(C)(C)C)cc1.
What is the InChIKey of 3-tert-butyl-7-(4-cyclohexylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
The InChIKey is REGCEALMLVBPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43NS/c1-37(2,3)24-25-16-18-27(19-17-25)35-33(38(4,5)6)31-20-21-39-34(36(31)40-35)29-22-28-14-10-11-15-30(28)32(23-29)26-12-8-7-9-13-26/h10-11,14-23,26H,7-9,12-13,24H2,1-6H3.
What are the key properties of 3-tert-butyl-7-(4-cyclohexylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
3-tert-butyl-7-(4-cyclohexylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine has a molecular weight of 545.84 g/mol, XLogP of 11.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-(4-cyclohexylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine is sourced from PubChem (CID 163843859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).