1-(4-tert-butylnaphthalen-2-yl)-7-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-8-methyl-[1]benzothiolo[2,3-c]pyridine

C35H33F6NS — CID 169302104

IUPAC1-(4-tert-butylnaphthalen-2-yl)-7-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-8-methyl-[1]benzothiolo[2,3-c]pyridine
SMILESCc1c(C2CCC(C(C(F)(F)F)C(F)(F)F)CC2)ccc2c1sc1c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc12
InChIInChI=1S/C35H33F6NS/c1-19-24(20-9-11-21(12-10-20)32(34(36,37)38)35(39,40)41)13-14-26-27-15-16-42-29(31(27)43-30(19)26)23-17-22-7-5-6-8-25(22)28(18-23)33(2,3)4/h5-8,13-18,20-21,32H,9-12H2,1-4H3
InChIKeyKFBFXHQIEIFGTN-UHFFFAOYSA-N
MW613.71 g/mol
LogP11.89
Rot. Bonds3

About 1-(4-tert-butylnaphthalen-2-yl)-7-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-8-methyl-[1]benzothiolo[2,3-c]pyridine

1-(4-tert-butylnaphthalen-2-yl)-7-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-8-methyl-[1]benzothiolo[2,3-c]pyridine (PubChem CID 169302104) has the molecular formula C35H33F6NS and a molecular weight of 613.71 g/mol. Its IUPAC name is 1-(4-tert-butylnaphthalen-2-yl)-7-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-8-methyl-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-(4-tert-butylnaphthalen-2-yl)-7-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-8-methyl-[1]benzothiolo[2,3-c]pyridine
PubChem CID169302104
Molecular FormulaC35H33F6NS
Molecular Weight613.71 g/mol
Exact Mass613.22
IUPAC Name1-(4-tert-butylnaphthalen-2-yl)-7-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-8-methyl-[1]benzothiolo[2,3-c]pyridine
SMILESCc1c(C2CCC(C(C(F)(F)F)C(F)(F)F)CC2)ccc2c1sc1c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc12
InChIInChI=1S/C35H33F6NS/c1-19-24(20-9-11-21(12-10-20)32(34(36,37)38)35(39,40)41)13-14-26-27-15-16-42-29(31(27)43-30(19)26)23-17-22-7-5-6-8-25(22)28(18-23)33(2,3)4/h5-8,13-18,20-21,32H,9-12H2,1-4H3
InChIKeyKFBFXHQIEIFGTN-UHFFFAOYSA-N
XLogP11.89
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.71
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-tert-butylnaphthalen-2-yl)-7-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-8-methyl-[1]benzothiolo[2,3-c]pyridine with MolForge

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Related Compounds

1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 168852879
1-(4-tert-butylnaphthalen-2-yl)-8-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine
CID 154599302
7-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylthieno[2,3-c]pyridine
CID 168852963
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine
CID 168852902
1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine
CID 168736875
[7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-cyclohexyl-di(propan-2-yl)silane
CID 170660435
1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine
CID 154599505
7-(4-tert-butylnaphthalen-2-yl)-2-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-3-methylthieno[2,3-c]pyridine
CID 172542957
[1-(4-tert-butyl-6-methylnaphthalen-2-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridin-7-yl]-trimethylgermane
CID 171746672
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-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-(3-methyl-1-benzothiophen-2-yl)thieno[2,3-c]pyridine
CID 165172664
[7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-triphenylsilane
CID 170566811

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-7-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-8-methyl-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-7-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-8-methyl-[1]benzothiolo[2,3-c]pyridine (CID 169302104) is 1-(4-tert-butylnaphthalen-2-yl)-7-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-8-methyl-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-(4-tert-butylnaphthalen-2-yl)-7-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-8-methyl-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-(4-tert-butylnaphthalen-2-yl)-7-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-8-methyl-[1]benzothiolo[2,3-c]pyridine is Cc1c(C2CCC(C(C(F)(F)F)C(F)(F)F)CC2)ccc2c1sc1c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc12.
What is the InChIKey of 1-(4-tert-butylnaphthalen-2-yl)-7-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-8-methyl-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is KFBFXHQIEIFGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F6NS/c1-19-24(20-9-11-21(12-10-20)32(34(36,37)38)35(39,40)41)13-14-26-27-15-16-42-29(31(27)43-30(19)26)23-17-22-7-5-6-8-25(22)28(18-23)33(2,3)4/h5-8,13-18,20-21,32H,9-12H2,1-4H3.
What are the key properties of 1-(4-tert-butylnaphthalen-2-yl)-7-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-8-methyl-[1]benzothiolo[2,3-c]pyridine?
1-(4-tert-butylnaphthalen-2-yl)-7-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-8-methyl-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 613.71 g/mol, XLogP of 11.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylnaphthalen-2-yl)-7-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-8-methyl-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 169302104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).