1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine

C32H30F3NOS — CID 165167915

IUPAC1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCC(C)(Cc1ccc2c(c1)sc1c(-c3cc4ccccc4c4c3OC(C)(C)C4(C)C)nccc12)C(F)(F)F
InChIInChI=1S/C32H30F3NOS/c1-29(2,32(33,34)35)17-18-11-12-21-22-13-14-36-26(28(22)38-24(21)15-18)23-16-19-9-7-8-10-20(19)25-27(23)37-31(5,6)30(25,3)4/h7-16H,17H2,1-6H3
InChIKeyDAJYCFBANURVKN-UHFFFAOYSA-N
MW533.66 g/mol
LogP9.85
Rot. Bonds3

About 1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine

1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 165167915) has the molecular formula C32H30F3NOS and a molecular weight of 533.66 g/mol. Its IUPAC name is 1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID165167915
Molecular FormulaC32H30F3NOS
Molecular Weight533.66 g/mol
Exact Mass533.20
IUPAC Name1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCC(C)(Cc1ccc2c(c1)sc1c(-c3cc4ccccc4c4c3OC(C)(C)C4(C)C)nccc12)C(F)(F)F
InChIInChI=1S/C32H30F3NOS/c1-29(2,32(33,34)35)17-18-11-12-21-22-13-14-36-26(28(22)38-24(21)15-18)23-16-19-9-7-8-10-20(19)25-27(23)37-31(5,6)30(25,3)4/h7-16H,17H2,1-6H3
InChIKeyDAJYCFBANURVKN-UHFFFAOYSA-N
XLogP9.85
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.66
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine with MolForge

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Related Compounds

3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane]
CID 143670300
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine
CID 162500341
2-(4-Fluorophenyl)-6-(16-oxa-24-thiahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6(15),7,9,11,13,17,19,21-undecaen-18-yl)-4-(4-phenylphenyl)pyridine
CID 162700665
3,9,19-Trimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
CID 164722196
3,19-Dimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene
CID 164722474
3,19-Dimethyl-14-(trifluoromethyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene
CID 164722904
3,9,19-Trimethyl-14-(trifluoromethyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
CID 164722998
2-[6-(1-Benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849211
2-(6-Dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 167358048
1-(7,8-Difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-8-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 169033811
1-(7,8-Difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 169033828
7-(7-Fluoro-2,3,8-trimethyldibenzofuran-4-yl)-6-methyl-2-[4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium
CID 169033843

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine (CID 165167915) is 1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine is CC(C)(Cc1ccc2c(c1)sc1c(-c3cc4ccccc4c4c3OC(C)(C)C4(C)C)nccc12)C(F)(F)F.
What is the InChIKey of 1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is DAJYCFBANURVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3NOS/c1-29(2,32(33,34)35)17-18-11-12-21-22-13-14-36-26(28(22)38-24(21)15-18)23-16-19-9-7-8-10-20(19)25-27(23)37-31(5,6)30(25,3)4/h7-16H,17H2,1-6H3.
What are the key properties of 1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 533.66 g/mol, XLogP of 9.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 165167915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).