ethane;3-methylidene-6-propan-2-yl-4H-chromene;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;5-propan-2-yl-1-benzothiophene;5-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene

C108H154N2O3S3 — CID 158910555

IUPACethane;3-methylidene-6-propan-2-yl-4H-chromene;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;5-propan-2-yl-1-benzothiophene;5-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene
SMILESC=C1COc2ccc(C(C)C)cc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C1COc2ccccc2C1.CC(C)c1cc2ccccc2s1.CC(C)c1ccc2[nH]ccc2c1.CC(C)c1ccc2ocnc2c1.CC(C)c1ccc2sccc2c1.CC(C)c1cccc2ccccc12.CC(C)c1csc2ccccc12
InChIInChI=1S/C13H16O.C13H14.C12H16O.C11H13N.3C11H12S.C10H11NO.8C2H6/c1-9(2)11-4-5-13-12(7-11)6-10(3)8-14-13;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)8-3-4-10-9(5-8)11-6-12-10;8*1-2/h4-5,7,9H,3,6,8H2,1-2H3;3-10H,1-2H3;3-6,9,11H,7-8H2,1-2H3;3-8,12H,1-2H3;3*3-8H,1-2H3;3-7H,1-2H3;8*1-2H3
InChIKeyJGOZITLYBOSSNB-UHFFFAOYSA-N
MW1624.63 g/mol
LogP36.68
Rot. Bonds8

About ethane;3-methylidene-6-propan-2-yl-4H-chromene;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;5-propan-2-yl-1-benzothiophene;5-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene

ethane;3-methylidene-6-propan-2-yl-4H-chromene;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;5-propan-2-yl-1-benzothiophene;5-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene (PubChem CID 158910555) has the molecular formula C108H154N2O3S3 and a molecular weight of 1624.63 g/mol. Its IUPAC name is ethane;3-methylidene-6-propan-2-yl-4H-chromene;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;5-propan-2-yl-1-benzothiophene;5-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene.

Molecular Properties

Compound Nameethane;3-methylidene-6-propan-2-yl-4H-chromene;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;5-propan-2-yl-1-benzothiophene;5-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene
PubChem CID158910555
Molecular FormulaC108H154N2O3S3
Molecular Weight1624.63 g/mol
Exact Mass1623.11
IUPAC Nameethane;3-methylidene-6-propan-2-yl-4H-chromene;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;5-propan-2-yl-1-benzothiophene;5-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene
SMILESC=C1COc2ccc(C(C)C)cc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C1COc2ccccc2C1.CC(C)c1cc2ccccc2s1.CC(C)c1ccc2[nH]ccc2c1.CC(C)c1ccc2ocnc2c1.CC(C)c1ccc2sccc2c1.CC(C)c1cccc2ccccc12.CC(C)c1csc2ccccc12
InChIInChI=1S/C13H16O.C13H14.C12H16O.C11H13N.3C11H12S.C10H11NO.8C2H6/c1-9(2)11-4-5-13-12(7-11)6-10(3)8-14-13;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)8-3-4-10-9(5-8)11-6-12-10;8*1-2/h4-5,7,9H,3,6,8H2,1-2H3;3-10H,1-2H3;3-6,9,11H,7-8H2,1-2H3;3-8,12H,1-2H3;3*3-8H,1-2H3;3-7H,1-2H3;8*1-2H3
InChIKeyJGOZITLYBOSSNB-UHFFFAOYSA-N
XLogP36.68
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001624.63
LogP ≤ 536.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethane;3-methylidene-6-propan-2-yl-4H-chromene;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;5-propan-2-yl-1-benzothiophene;5-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene with MolForge

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Related Compounds

2-[3-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-7-(1H-inden-1-yl)-4-(1H-indol-2-yl)quinolin-6-yl]-1,3-oxazole
CID 53651180
3-ethyl-5,6-dimethyl-2-[3-methyl-5-(1,6,7-trimethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3a,7a-dihydro-1,3-benzothiazole;1-ethyl-2-[(1E,3E)-5-(1-methyl-4H-quinolin-4-yl)penta-1,3-dienyl]benzo[e][1,3]benzoxazol-1-ium;3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole
CID 91549155
3-[2-(1,2-Dihydropyridin-6-yl)phenyl]-9-phenyl-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole
CID 118438845
2-[6-(1-benzothiophen-2-yl)-7-dibenzothiophen-1-yl-5-(furan-2-yl)-8-(1H-indol-2-yl)-3,4-diphenyl-9H-carbazol-2-yl]-1,3-benzoxazole
CID 140998492
6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-7-(1H-pyrrol-2-yl)-1,3-benzoxazole
CID 141151183
2-(1-benzofuran-2-yl)-3-[5-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-3-(2H-isoindol-1-yl)-2-benzothiophen-4-yl]-1H-indole
CID 141186218
1,2-bis(1-benzofuran-2-yl)-3-[1-(1-benzothiophen-2-yl)-3-(2H-isoindol-1-yl)-2-benzothiophen-4-yl]indole
CID 141186222
4-(1-benzofuran-2-yl)-3,3-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrrol-2-yl)indole
CID 141303198
N-[4-(24-dibenzothiophen-4-yl-27,27-dimethyl-9-oxa-16-azapentacyclo[18.7.0.03,8.010,15.021,26]heptacosa-1,3,5,7,10(15),11,13,17,19,21(26),22,24-dodecaen-12-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 145662140
6-[3-[3-[8-[3-[3-(9H-carbazol-3-yl)phenyl]phenyl]dibenzothiophen-2-yl]phenyl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 147072849
benzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;yttrium
CID 157055690
1-tert-butyl-4-propan-2-ylbenzene;5-tert-butyl-2-propan-2-yl-1-benzothiophene;5-tert-butyl-2-propan-2-yl-1,3-benzoxazole;2-tert-butyl-6-propan-2-ylchromen-4-one;2-tert-butyl-6-propan-2-yl-3,4-dihydro-2H-chromene;6-tert-butyl-1-propan-2-yl-3,4-dihydro-2H-quinoline;6-tert-butyl-2-propan-2-ylquinoline;2-tert-butyl-6-propan-2-yl-1,2,3,4-tetrahydronaphthalene;4-tert-butyl-2-propan-2-ylthiophene;2,5-ditert-butylpyridine;1,5-di(propan-2-yl)-2,3-dihydroindole;1,5-di(propan-2-yl)indole;2,5-di(propan-2-yl)pyridine;4,7-di(propan-2-yl)-1,2,3,4-tetrahydroquinoline
CID 157074897

Frequently Asked Questions

What is the IUPAC name of ethane;3-methylidene-6-propan-2-yl-4H-chromene;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;5-propan-2-yl-1-benzothiophene;5-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene?
The IUPAC name of ethane;3-methylidene-6-propan-2-yl-4H-chromene;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;5-propan-2-yl-1-benzothiophene;5-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene (CID 158910555) is ethane;3-methylidene-6-propan-2-yl-4H-chromene;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;5-propan-2-yl-1-benzothiophene;5-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene.
What is the SMILES notation for ethane;3-methylidene-6-propan-2-yl-4H-chromene;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;5-propan-2-yl-1-benzothiophene;5-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene?
The canonical SMILES for ethane;3-methylidene-6-propan-2-yl-4H-chromene;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;5-propan-2-yl-1-benzothiophene;5-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene is C=C1COc2ccc(C(C)C)cc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C1COc2ccccc2C1.CC(C)c1cc2ccccc2s1.CC(C)c1ccc2[nH]ccc2c1.CC(C)c1ccc2ocnc2c1.CC(C)c1ccc2sccc2c1.CC(C)c1cccc2ccccc12.CC(C)c1csc2ccccc12.
What is the InChIKey of ethane;3-methylidene-6-propan-2-yl-4H-chromene;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;5-propan-2-yl-1-benzothiophene;5-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene?
The InChIKey is JGOZITLYBOSSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O.C13H14.C12H16O.C11H13N.3C11H12S.C10H11NO.8C2H6/c1-9(2)11-4-5-13-12(7-11)6-10(3)8-14-13;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)8-3-4-10-9(5-8)11-6-12-10;8*1-2/h4-5,7,9H,3,6,8H2,1-2H3;3-10H,1-2H3;3-6,9,11H,7-8H2,1-2H3;3-8,12H,1-2H3;3*3-8H,1-2H3;3-7H,1-2H3;8*1-2H3.
What are the key properties of ethane;3-methylidene-6-propan-2-yl-4H-chromene;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;5-propan-2-yl-1-benzothiophene;5-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene?
ethane;3-methylidene-6-propan-2-yl-4H-chromene;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;5-propan-2-yl-1-benzothiophene;5-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene has a molecular weight of 1624.63 g/mol, XLogP of 36.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylidene-6-propan-2-yl-4H-chromene;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;5-propan-2-yl-1-benzothiophene;5-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene is sourced from PubChem (CID 158910555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).