2-tert-butyl-4-(4,4-difluorocyclohexyl)-1-methylnaphthalene;2-tert-butyl-3,4-dimethyl-1-benzofuran;2-tert-butyl-3,4-dimethyl-1-benzothiophene;2-tert-butyl-3,7-dimethyl-1-benzothiophene;2-tert-butyl-3,4,7-trimethyl-1-benzothiophene

C78H100F2OS3 — CID 159247773

IUPAC2-tert-butyl-4-(4,4-difluorocyclohexyl)-1-methylnaphthalene;2-tert-butyl-3,4-dimethyl-1-benzofuran;2-tert-butyl-3,4-dimethyl-1-benzothiophene;2-tert-butyl-3,7-dimethyl-1-benzothiophene;2-tert-butyl-3,4,7-trimethyl-1-benzothiophene
SMILESCc1c(C(C)(C)C)cc(C2CCC(F)(F)CC2)c2ccccc12.Cc1c(C(C)(C)C)sc2c(C)cccc12.Cc1ccc(C)c2c(C)c(C(C)(C)C)sc12.Cc1cccc2oc(C(C)(C)C)c(C)c12.Cc1cccc2sc(C(C)(C)C)c(C)c12
InChIInChI=1S/C21H26F2.C15H20S.C14H18O.2C14H18S/c1-14-16-7-5-6-8-17(16)18(13-19(14)20(2,3)4)15-9-11-21(22,23)12-10-15;1-9-7-8-10(2)13-12(9)11(3)14(16-13)15(4,5)6;2*1-9-7-6-8-11-12(9)10(2)13(15-11)14(3,4)5;1-9-7-6-8-11-10(2)13(14(3,4)5)15-12(9)11/h5-8,13,15H,9-12H2,1-4H3;7-8H,1-6H3;3*6-8H,1-5H3
InChIKeyKUWZFQSYIDGRKO-UHFFFAOYSA-N
MW1187.85 g/mol
LogP25.84
Rot. Bonds1

About 2-tert-butyl-4-(4,4-difluorocyclohexyl)-1-methylnaphthalene;2-tert-butyl-3,4-dimethyl-1-benzofuran;2-tert-butyl-3,4-dimethyl-1-benzothiophene;2-tert-butyl-3,7-dimethyl-1-benzothiophene;2-tert-butyl-3,4,7-trimethyl-1-benzothiophene

2-tert-butyl-4-(4,4-difluorocyclohexyl)-1-methylnaphthalene;2-tert-butyl-3,4-dimethyl-1-benzofuran;2-tert-butyl-3,4-dimethyl-1-benzothiophene;2-tert-butyl-3,7-dimethyl-1-benzothiophene;2-tert-butyl-3,4,7-trimethyl-1-benzothiophene (PubChem CID 159247773) has the molecular formula C78H100F2OS3 and a molecular weight of 1187.85 g/mol. Its IUPAC name is 2-tert-butyl-4-(4,4-difluorocyclohexyl)-1-methylnaphthalene;2-tert-butyl-3,4-dimethyl-1-benzofuran;2-tert-butyl-3,4-dimethyl-1-benzothiophene;2-tert-butyl-3,7-dimethyl-1-benzothiophene;2-tert-butyl-3,4,7-trimethyl-1-benzothiophene.

Molecular Properties

Compound Name2-tert-butyl-4-(4,4-difluorocyclohexyl)-1-methylnaphthalene;2-tert-butyl-3,4-dimethyl-1-benzofuran;2-tert-butyl-3,4-dimethyl-1-benzothiophene;2-tert-butyl-3,7-dimethyl-1-benzothiophene;2-tert-butyl-3,4,7-trimethyl-1-benzothiophene
PubChem CID159247773
Molecular FormulaC78H100F2OS3
Molecular Weight1187.85 g/mol
Exact Mass1186.69
IUPAC Name2-tert-butyl-4-(4,4-difluorocyclohexyl)-1-methylnaphthalene;2-tert-butyl-3,4-dimethyl-1-benzofuran;2-tert-butyl-3,4-dimethyl-1-benzothiophene;2-tert-butyl-3,7-dimethyl-1-benzothiophene;2-tert-butyl-3,4,7-trimethyl-1-benzothiophene
SMILESCc1c(C(C)(C)C)cc(C2CCC(F)(F)CC2)c2ccccc12.Cc1c(C(C)(C)C)sc2c(C)cccc12.Cc1ccc(C)c2c(C)c(C(C)(C)C)sc12.Cc1cccc2oc(C(C)(C)C)c(C)c12.Cc1cccc2sc(C(C)(C)C)c(C)c12
InChIInChI=1S/C21H26F2.C15H20S.C14H18O.2C14H18S/c1-14-16-7-5-6-8-17(16)18(13-19(14)20(2,3)4)15-9-11-21(22,23)12-10-15;1-9-7-8-10(2)13-12(9)11(3)14(16-13)15(4,5)6;2*1-9-7-6-8-11-12(9)10(2)13(15-11)14(3,4)5;1-9-7-6-8-11-10(2)13(14(3,4)5)15-12(9)11/h5-8,13,15H,9-12H2,1-4H3;7-8H,1-6H3;3*6-8H,1-5H3
InChIKeyKUWZFQSYIDGRKO-UHFFFAOYSA-N
XLogP25.84
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.85
LogP ≤ 525.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-4-(4,4-difluorocyclohexyl)-1-methylnaphthalene;2-tert-butyl-3,4-dimethyl-1-benzofuran;2-tert-butyl-3,4-dimethyl-1-benzothiophene;2-tert-butyl-3,7-dimethyl-1-benzothiophene;2-tert-butyl-3,4,7-trimethyl-1-benzothiophene with MolForge

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Related Compounds

2,7-Diphenylbenzo[4,5]thieno[3,2-b]benzofuran
CID 148604999
2,6-Bis(1,2,3,6,7,8,9-heptafluorodibenzothiophen-4-yl)dibenzofuran
CID 89419735
4-[15-(3,4-Difluorophenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl]dibenzofuran
CID 89516451
1-[4-[4,9-Bis(2-butyloctoxy)-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl]-3-fluoro-6-methylthieno[2,3-c]thiophen-2-yl]-2-ethylhexan-1-one
CID 89969246
1-[6-[2-Tert-butyl-4,8-bis[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-propan-2-ylthieno[3,4-b]thiophen-2-yl]decan-1-one
CID 118258901
1-[6-[4,8-Bis(5-methylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophen-2-yl]ethanone
CID 118314859
(2-Oxochromen-6-yl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate
CID 118314880
(6-Dibenzofuran-1-yldibenzothiophen-1-yl) trifluoromethanesulfonate
CID 129100775
[7,21-Bis(3,5-difluorophenyl)-27-(trimethyl-lambda4-sulfanyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaen-13-yl]-trimethyl-lambda4-sulfane
CID 130328828
3-[2-(4,6-Difluoro-7-methyldibenzothiophen-3-yl)ethyl]-4,6-difluoro-7-methyldibenzofuran
CID 134573757
6,18-Difluoro-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 135242828
CID 135242829
CID 135242829

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(4,4-difluorocyclohexyl)-1-methylnaphthalene;2-tert-butyl-3,4-dimethyl-1-benzofuran;2-tert-butyl-3,4-dimethyl-1-benzothiophene;2-tert-butyl-3,7-dimethyl-1-benzothiophene;2-tert-butyl-3,4,7-trimethyl-1-benzothiophene?
The IUPAC name of 2-tert-butyl-4-(4,4-difluorocyclohexyl)-1-methylnaphthalene;2-tert-butyl-3,4-dimethyl-1-benzofuran;2-tert-butyl-3,4-dimethyl-1-benzothiophene;2-tert-butyl-3,7-dimethyl-1-benzothiophene;2-tert-butyl-3,4,7-trimethyl-1-benzothiophene (CID 159247773) is 2-tert-butyl-4-(4,4-difluorocyclohexyl)-1-methylnaphthalene;2-tert-butyl-3,4-dimethyl-1-benzofuran;2-tert-butyl-3,4-dimethyl-1-benzothiophene;2-tert-butyl-3,7-dimethyl-1-benzothiophene;2-tert-butyl-3,4,7-trimethyl-1-benzothiophene.
What is the SMILES notation for 2-tert-butyl-4-(4,4-difluorocyclohexyl)-1-methylnaphthalene;2-tert-butyl-3,4-dimethyl-1-benzofuran;2-tert-butyl-3,4-dimethyl-1-benzothiophene;2-tert-butyl-3,7-dimethyl-1-benzothiophene;2-tert-butyl-3,4,7-trimethyl-1-benzothiophene?
The canonical SMILES for 2-tert-butyl-4-(4,4-difluorocyclohexyl)-1-methylnaphthalene;2-tert-butyl-3,4-dimethyl-1-benzofuran;2-tert-butyl-3,4-dimethyl-1-benzothiophene;2-tert-butyl-3,7-dimethyl-1-benzothiophene;2-tert-butyl-3,4,7-trimethyl-1-benzothiophene is Cc1c(C(C)(C)C)cc(C2CCC(F)(F)CC2)c2ccccc12.Cc1c(C(C)(C)C)sc2c(C)cccc12.Cc1ccc(C)c2c(C)c(C(C)(C)C)sc12.Cc1cccc2oc(C(C)(C)C)c(C)c12.Cc1cccc2sc(C(C)(C)C)c(C)c12.
What is the InChIKey of 2-tert-butyl-4-(4,4-difluorocyclohexyl)-1-methylnaphthalene;2-tert-butyl-3,4-dimethyl-1-benzofuran;2-tert-butyl-3,4-dimethyl-1-benzothiophene;2-tert-butyl-3,7-dimethyl-1-benzothiophene;2-tert-butyl-3,4,7-trimethyl-1-benzothiophene?
The InChIKey is KUWZFQSYIDGRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2.C15H20S.C14H18O.2C14H18S/c1-14-16-7-5-6-8-17(16)18(13-19(14)20(2,3)4)15-9-11-21(22,23)12-10-15;1-9-7-8-10(2)13-12(9)11(3)14(16-13)15(4,5)6;2*1-9-7-6-8-11-12(9)10(2)13(15-11)14(3,4)5;1-9-7-6-8-11-10(2)13(14(3,4)5)15-12(9)11/h5-8,13,15H,9-12H2,1-4H3;7-8H,1-6H3;3*6-8H,1-5H3.
What are the key properties of 2-tert-butyl-4-(4,4-difluorocyclohexyl)-1-methylnaphthalene;2-tert-butyl-3,4-dimethyl-1-benzofuran;2-tert-butyl-3,4-dimethyl-1-benzothiophene;2-tert-butyl-3,7-dimethyl-1-benzothiophene;2-tert-butyl-3,4,7-trimethyl-1-benzothiophene?
2-tert-butyl-4-(4,4-difluorocyclohexyl)-1-methylnaphthalene;2-tert-butyl-3,4-dimethyl-1-benzofuran;2-tert-butyl-3,4-dimethyl-1-benzothiophene;2-tert-butyl-3,7-dimethyl-1-benzothiophene;2-tert-butyl-3,4,7-trimethyl-1-benzothiophene has a molecular weight of 1187.85 g/mol, XLogP of 25.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(4,4-difluorocyclohexyl)-1-methylnaphthalene;2-tert-butyl-3,4-dimethyl-1-benzofuran;2-tert-butyl-3,4-dimethyl-1-benzothiophene;2-tert-butyl-3,7-dimethyl-1-benzothiophene;2-tert-butyl-3,4,7-trimethyl-1-benzothiophene is sourced from PubChem (CID 159247773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).