5-methyl-2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1,3-dihydro-2-benzofuran;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;3-propan-2-ylquinoline

C104H120N2O5S2 — CID 161029775

IUPAC5-methyl-2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1,3-dihydro-2-benzofuran;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;3-propan-2-ylquinoline
SMILESCC(C)c1cc2ccccc2o1.CC(C)c1ccc2c(c1)COC2.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2ccccc2c1.CC(C)c1cccc2c1OCC2.CC(C)c1cnc2ccccc2c1.CC(C)c1cncc2ccccc12.CC(C)c1csc2ccccc12.Cc1ccc2sc(C(C)C)cc2c1
InChIInChI=1S/C13H14.2C12H13N.C12H14S.C11H14O2.2C11H14O.C11H12O.C11H12S/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-9(2)12-8-13-7-10-5-3-4-6-11(10)12;1-8(2)12-7-10-6-9(3)4-5-11(10)13-12;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)9-3-4-10-6-12-7-11(10)5-9;1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)10-7-12-11-6-4-3-5-9(10)11/h3-10H,1-2H3;2*3-9H,1-2H3;4-8H,1-3H3;3-4,7-8H,5-6H2,1-2H3;2*3-5,8H,6-7H2,1-2H3;2*3-8H,1-2H3
InChIKeyTZLKBPOQTLEMKQ-UHFFFAOYSA-N
MW1542.25 g/mol
LogP30.76
Rot. Bonds9

About 5-methyl-2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1,3-dihydro-2-benzofuran;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;3-propan-2-ylquinoline

5-methyl-2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1,3-dihydro-2-benzofuran;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;3-propan-2-ylquinoline (PubChem CID 161029775) has the molecular formula C104H120N2O5S2 and a molecular weight of 1542.25 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1,3-dihydro-2-benzofuran;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;3-propan-2-ylquinoline.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1,3-dihydro-2-benzofuran;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;3-propan-2-ylquinoline
PubChem CID161029775
Molecular FormulaC104H120N2O5S2
Molecular Weight1542.25 g/mol
Exact Mass1540.86
IUPAC Name5-methyl-2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1,3-dihydro-2-benzofuran;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;3-propan-2-ylquinoline
SMILESCC(C)c1cc2ccccc2o1.CC(C)c1ccc2c(c1)COC2.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2ccccc2c1.CC(C)c1cccc2c1OCC2.CC(C)c1cnc2ccccc2c1.CC(C)c1cncc2ccccc12.CC(C)c1csc2ccccc12.Cc1ccc2sc(C(C)C)cc2c1
InChIInChI=1S/C13H14.2C12H13N.C12H14S.C11H14O2.2C11H14O.C11H12O.C11H12S/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-9(2)12-8-13-7-10-5-3-4-6-11(10)12;1-8(2)12-7-10-6-9(3)4-5-11(10)13-12;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)9-3-4-10-6-12-7-11(10)5-9;1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)10-7-12-11-6-4-3-5-9(10)11/h3-10H,1-2H3;2*3-9H,1-2H3;4-8H,1-3H3;3-4,7-8H,5-6H2,1-2H3;2*3-5,8H,6-7H2,1-2H3;2*3-8H,1-2H3
InChIKeyTZLKBPOQTLEMKQ-UHFFFAOYSA-N
XLogP30.76
TPSA75.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001542.25
LogP ≤ 530.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-methyl-2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1,3-dihydro-2-benzofuran;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;3-propan-2-ylquinoline with MolForge

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Related Compounds

2-(2-Acetylthieno[2,3-c]pyridin-4-yl)benzonitrile;4-(2-acetylthieno[2,3-c]pyridin-4-yl)-2-fluorobenzonitrile;1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)thieno[2,3-c]pyridin-2-yl]ethanone;1-[4-[4-(dimethylamino)phenyl]thieno[2,3-c]pyridin-2-yl]ethanone;1-[4-(4-ethoxyphenyl)thieno[2,3-c]pyridin-2-yl]ethanone;methane;1-[4-(4-phenoxyphenyl)thieno[2,3-c]pyridin-2-yl]ethanone;1-(4-quinolin-3-ylthieno[2,3-c]pyridin-2-yl)ethanone;1-[4-[2-(trifluoromethoxy)phenyl]thieno[2,3-c]pyridin-2-yl]ethanone
CID 157956291
CID 160035174
CID 160035174
20-(4-Methoxyphenyl)-18-methyl-10-oxa-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;17-methyl-20-(9-phenylcarbazol-3-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-(9-phenylcarbazol-2-yl)-23-oxa-4-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene
CID 160627340
2-Tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;5-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylfuran;3-tert-butylfuran;4-tert-butyl-1-methoxy-2-methylbenzene;3-tert-butylpyridine;4-tert-butylpyridine;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;2-tert-butylthiophene;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene
CID 160821444
2,2-dimethylbutane;1,4-dimethylcyclohexane;1-ethyl-3,5-difluorobenzene;3-ethyl-1H-indole;2-ethylnaphthalene;3-ethylthiophene;2-methoxy-5-methylphenol;1-methoxypropane;2-methyl-1-benzofuran;1-methyl-4-methylsulfanylbenzene;3-methyloxolane;1-methyl-4-(trifluoromethyl)benzene
CID 161883381
2-[2-[8-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-2-yl]phenyl]pyridine
CID 57958225
9-Phenyl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole
CID 58059180
8-[[6-([1]Benzothiolo[3,2-c]pyridin-8-yloxymethyl)-2,8-bis[4-[(4-carbazol-9-yl-2-pyridinyl)methyl]-2,6-dimethylphenyl]dibenzofuran-4-yl]methoxy]-[1]benzothiolo[3,2-c]pyridine
CID 58501578
2-[2-[8-[8-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-2-yl]dibenzofuran-2-yl]phenyl]pyridine
CID 58501591
8-[15,15-Bis(1-benzofuran-2-yl)-22-(1-benzothiophen-2-yl)-5,5,25,25-tetramethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]quinoline
CID 59413470
2-[2-[8-[(Z)-4-[3-methyl-5-(2-pyridin-2-ylphenyl)-1-benzothiophen-2-yl]but-3-en-2-yl]dibenzofuran-2-yl]phenyl]pyridine
CID 68173043
2-[3-([1]Benzothiolo[2,3-b][1]benzothiol-2-yl)-5-naphtho[2,1-b][1]benzofuran-10-ylphenyl]pyridine
CID 71277945

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1,3-dihydro-2-benzofuran;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;3-propan-2-ylquinoline?
The IUPAC name of 5-methyl-2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1,3-dihydro-2-benzofuran;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;3-propan-2-ylquinoline (CID 161029775) is 5-methyl-2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1,3-dihydro-2-benzofuran;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;3-propan-2-ylquinoline.
What is the SMILES notation for 5-methyl-2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1,3-dihydro-2-benzofuran;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;3-propan-2-ylquinoline?
The canonical SMILES for 5-methyl-2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1,3-dihydro-2-benzofuran;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;3-propan-2-ylquinoline is CC(C)c1cc2ccccc2o1.CC(C)c1ccc2c(c1)COC2.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2ccccc2c1.CC(C)c1cccc2c1OCC2.CC(C)c1cnc2ccccc2c1.CC(C)c1cncc2ccccc12.CC(C)c1csc2ccccc12.Cc1ccc2sc(C(C)C)cc2c1.
What is the InChIKey of 5-methyl-2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1,3-dihydro-2-benzofuran;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;3-propan-2-ylquinoline?
The InChIKey is TZLKBPOQTLEMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14.2C12H13N.C12H14S.C11H14O2.2C11H14O.C11H12O.C11H12S/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-9(2)12-8-13-7-10-5-3-4-6-11(10)12;1-8(2)12-7-10-6-9(3)4-5-11(10)13-12;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)9-3-4-10-6-12-7-11(10)5-9;1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)10-7-12-11-6-4-3-5-9(10)11/h3-10H,1-2H3;2*3-9H,1-2H3;4-8H,1-3H3;3-4,7-8H,5-6H2,1-2H3;2*3-5,8H,6-7H2,1-2H3;2*3-8H,1-2H3.
What are the key properties of 5-methyl-2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1,3-dihydro-2-benzofuran;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;3-propan-2-ylquinoline?
5-methyl-2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1,3-dihydro-2-benzofuran;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;3-propan-2-ylquinoline has a molecular weight of 1542.25 g/mol, XLogP of 30.76, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1,3-dihydro-2-benzofuran;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;3-propan-2-ylquinoline is sourced from PubChem (CID 161029775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).