2,3-bis(ethenyl)-5-propan-2-yl-1-benzothiophene;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(2-methyl-5-phenylphenyl)benzene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene

C70H70S — CID 144614635

IUPAC2,3-bis(ethenyl)-5-propan-2-yl-1-benzothiophene;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(2-methyl-5-phenylphenyl)benzene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene
SMILESC=C/C=C(\C=C)c1ccc(CC)c(-c2cc(-c3ccccc3)ccc2C)c1.C=Cc1sc2ccc(C(C)C)cc2c1C=C.Cc1ccc2c(c1)C(C)(C)c1cc(C)c3ccccc3c1-2.Cc1ccccc1
InChIInChI=1S/C27H26.C21H20.C15H16S.C7H8/c1-5-11-21(6-2)24-17-16-22(7-3)27(19-24)26-18-25(15-14-20(26)4)23-12-9-8-10-13-23;1-13-9-10-17-18(11-13)21(3,4)19-12-14(2)15-7-5-6-8-16(15)20(17)19;1-5-12-13-9-11(10(3)4)7-8-15(13)16-14(12)6-2;1-7-5-3-2-4-6-7/h5-6,8-19H,1-2,7H2,3-4H3;5-12H,1-4H3;5-10H,1-2H2,3-4H3;2-6H,1H3/b21-11+;;;
InChIKeyGGHIMEXEUIJMGN-GSACXHJBSA-N
MW943.40 g/mol
LogP20.72
Rot. Bonds9

About 2,3-bis(ethenyl)-5-propan-2-yl-1-benzothiophene;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(2-methyl-5-phenylphenyl)benzene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene

2,3-bis(ethenyl)-5-propan-2-yl-1-benzothiophene;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(2-methyl-5-phenylphenyl)benzene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene (PubChem CID 144614635) has the molecular formula C70H70S and a molecular weight of 943.40 g/mol. Its IUPAC name is 2,3-bis(ethenyl)-5-propan-2-yl-1-benzothiophene;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(2-methyl-5-phenylphenyl)benzene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene.

Molecular Properties

Compound Name2,3-bis(ethenyl)-5-propan-2-yl-1-benzothiophene;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(2-methyl-5-phenylphenyl)benzene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene
PubChem CID144614635
Molecular FormulaC70H70S
Molecular Weight943.40 g/mol
Exact Mass942.52
IUPAC Name2,3-bis(ethenyl)-5-propan-2-yl-1-benzothiophene;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(2-methyl-5-phenylphenyl)benzene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene
SMILESC=C/C=C(\C=C)c1ccc(CC)c(-c2cc(-c3ccccc3)ccc2C)c1.C=Cc1sc2ccc(C(C)C)cc2c1C=C.Cc1ccc2c(c1)C(C)(C)c1cc(C)c3ccccc3c1-2.Cc1ccccc1
InChIInChI=1S/C27H26.C21H20.C15H16S.C7H8/c1-5-11-21(6-2)24-17-16-22(7-3)27(19-24)26-18-25(15-14-20(26)4)23-12-9-8-10-13-23;1-13-9-10-17-18(11-13)21(3,4)19-12-14(2)15-7-5-6-8-16(15)20(17)19;1-5-12-13-9-11(10(3)4)7-8-15(13)16-14(12)6-2;1-7-5-3-2-4-6-7/h5-6,8-19H,1-2,7H2,3-4H3;5-12H,1-4H3;5-10H,1-2H2,3-4H3;2-6H,1H3/b21-11+;;;
InChIKeyGGHIMEXEUIJMGN-GSACXHJBSA-N
XLogP20.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.40
LogP ≤ 520.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethylphenyl)-1,4-dimethylbenzene;ethane;2-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene
CID 144613484
2,3-bis(ethenyl)-5-methyl-1-benzofuran;1-ethyl-2-(2-methylphenyl)benzene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene
CID 144613327
(3-ethylphenyl)-methylphosphane;1-methyl-3-phenylbenzene;2-propan-2-yldibenzofuran;5,7,7,9-tetramethylbenzo[c]fluorene;1,3,5-trimethylbenzene
CID 144613287
1-ethyldibenzofuran;2-methylnaphthalene;4-propan-2-ylbenzonitrile;5,7,7,9-tetramethylbenzo[c]fluorene;toluene
CID 144613063
1,2-diethyl-3-(2-methylphenyl)benzene;1-(2-methylphenyl)-2,3-di(propan-2-yl)benzene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene;1,3-xylene
CID 144613457
5,7,7,9-tetramethylbenzo[c]fluorene
CID 59595492
5-(3,5-dimethylphenyl)-7,7,9-trimethylbenzo[c]fluorene;ethane;2-methyl-1-(2-methylphenyl)-4-propan-2-ylbenzene;toluene
CID 144614242
1,4-dimethyl-2-(2-methyl-5-phenylphenyl)benzene;3-methyl-3,9-dihydro-2H-fluorene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene
CID 144613972
2,4-diphenyl-6-(5,7,7-trimethylbenzo[g]fluoren-9-yl)-1,3,5-triazine
CID 169290945
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
9-(2,4-diphenylphenyl)-2,3-bis(ethenyl)-10-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-phenylphenyl]anthracene
CID 145493781
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,6,12,12-tetramethyl-8-phenylindeno[1,2-b]fluorene
CID 143467691

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(ethenyl)-5-propan-2-yl-1-benzothiophene;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(2-methyl-5-phenylphenyl)benzene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene?
The IUPAC name of 2,3-bis(ethenyl)-5-propan-2-yl-1-benzothiophene;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(2-methyl-5-phenylphenyl)benzene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene (CID 144614635) is 2,3-bis(ethenyl)-5-propan-2-yl-1-benzothiophene;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(2-methyl-5-phenylphenyl)benzene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene.
What is the SMILES notation for 2,3-bis(ethenyl)-5-propan-2-yl-1-benzothiophene;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(2-methyl-5-phenylphenyl)benzene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene?
The canonical SMILES for 2,3-bis(ethenyl)-5-propan-2-yl-1-benzothiophene;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(2-methyl-5-phenylphenyl)benzene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene is C=C/C=C(\C=C)c1ccc(CC)c(-c2cc(-c3ccccc3)ccc2C)c1.C=Cc1sc2ccc(C(C)C)cc2c1C=C.Cc1ccc2c(c1)C(C)(C)c1cc(C)c3ccccc3c1-2.Cc1ccccc1.
What is the InChIKey of 2,3-bis(ethenyl)-5-propan-2-yl-1-benzothiophene;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(2-methyl-5-phenylphenyl)benzene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene?
The InChIKey is GGHIMEXEUIJMGN-GSACXHJBSA-N. The full InChI is InChI=1S/C27H26.C21H20.C15H16S.C7H8/c1-5-11-21(6-2)24-17-16-22(7-3)27(19-24)26-18-25(15-14-20(26)4)23-12-9-8-10-13-23;1-13-9-10-17-18(11-13)21(3,4)19-12-14(2)15-7-5-6-8-16(15)20(17)19;1-5-12-13-9-11(10(3)4)7-8-15(13)16-14(12)6-2;1-7-5-3-2-4-6-7/h5-6,8-19H,1-2,7H2,3-4H3;5-12H,1-4H3;5-10H,1-2H2,3-4H3;2-6H,1H3/b21-11+;;;.
What are the key properties of 2,3-bis(ethenyl)-5-propan-2-yl-1-benzothiophene;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(2-methyl-5-phenylphenyl)benzene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene?
2,3-bis(ethenyl)-5-propan-2-yl-1-benzothiophene;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(2-methyl-5-phenylphenyl)benzene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene has a molecular weight of 943.40 g/mol, XLogP of 20.72, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(ethenyl)-5-propan-2-yl-1-benzothiophene;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(2-methyl-5-phenylphenyl)benzene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene is sourced from PubChem (CID 144614635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).