3,4-bis(ethenyl)-2,7-dimethyl-9,9-diphenylfluorene;ethane;(3Z)-3-ethylhexa-1,3,5-triene;1-ethyl-4-methylbenzene;1-methyl-3,4-dihydrodibenzothiophene;toluene

C72H82S — CID 144614514

IUPAC3,4-bis(ethenyl)-2,7-dimethyl-9,9-diphenylfluorene;ethane;(3Z)-3-ethylhexa-1,3,5-triene;1-ethyl-4-methylbenzene;1-methyl-3,4-dihydrodibenzothiophene;toluene
SMILESC=C/C=C(\C=C)CC.C=Cc1c(C)cc2c(c1C=C)-c1ccc(C)cc1C2(c1ccccc1)c1ccccc1.CC.CC.CC1=CCCc2sc3ccccc3c21.CCc1ccc(C)cc1.Cc1ccccc1
InChIInChI=1S/C31H26.C13H12S.C9H12.C8H12.C7H8.2C2H6/c1-5-25-22(4)20-29-30(26(25)6-2)27-18-17-21(3)19-28(27)31(29,23-13-9-7-10-14-23)24-15-11-8-12-16-24;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;1-3-9-6-4-8(2)5-7-9;1-4-7-8(5-2)6-3;1-7-5-3-2-4-6-7;2*1-2/h5-20H,1-2H2,3-4H3;2-3,5-7H,4,8H2,1H3;4-7H,3H2,1-2H3;4-5,7H,1-2,6H2,3H3;2-6H,1H3;2*1-2H3/b;;;8-7+;;;
InChIKeyPZCLJNOTEHGGRW-UJRMWFDKSA-N
MW979.51 g/mol
LogP21.50
Rot. Bonds8

About 3,4-bis(ethenyl)-2,7-dimethyl-9,9-diphenylfluorene;ethane;(3Z)-3-ethylhexa-1,3,5-triene;1-ethyl-4-methylbenzene;1-methyl-3,4-dihydrodibenzothiophene;toluene

3,4-bis(ethenyl)-2,7-dimethyl-9,9-diphenylfluorene;ethane;(3Z)-3-ethylhexa-1,3,5-triene;1-ethyl-4-methylbenzene;1-methyl-3,4-dihydrodibenzothiophene;toluene (PubChem CID 144614514) has the molecular formula C72H82S and a molecular weight of 979.51 g/mol. Its IUPAC name is 3,4-bis(ethenyl)-2,7-dimethyl-9,9-diphenylfluorene;ethane;(3Z)-3-ethylhexa-1,3,5-triene;1-ethyl-4-methylbenzene;1-methyl-3,4-dihydrodibenzothiophene;toluene.

Molecular Properties

Compound Name3,4-bis(ethenyl)-2,7-dimethyl-9,9-diphenylfluorene;ethane;(3Z)-3-ethylhexa-1,3,5-triene;1-ethyl-4-methylbenzene;1-methyl-3,4-dihydrodibenzothiophene;toluene
PubChem CID144614514
Molecular FormulaC72H82S
Molecular Weight979.51 g/mol
Exact Mass978.61
IUPAC Name3,4-bis(ethenyl)-2,7-dimethyl-9,9-diphenylfluorene;ethane;(3Z)-3-ethylhexa-1,3,5-triene;1-ethyl-4-methylbenzene;1-methyl-3,4-dihydrodibenzothiophene;toluene
SMILESC=C/C=C(\C=C)CC.C=Cc1c(C)cc2c(c1C=C)-c1ccc(C)cc1C2(c1ccccc1)c1ccccc1.CC.CC.CC1=CCCc2sc3ccccc3c21.CCc1ccc(C)cc1.Cc1ccccc1
InChIInChI=1S/C31H26.C13H12S.C9H12.C8H12.C7H8.2C2H6/c1-5-25-22(4)20-29-30(26(25)6-2)27-18-17-21(3)19-28(27)31(29,23-13-9-7-10-14-23)24-15-11-8-12-16-24;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;1-3-9-6-4-8(2)5-7-9;1-4-7-8(5-2)6-3;1-7-5-3-2-4-6-7;2*1-2/h5-20H,1-2H2,3-4H3;2-3,5-7H,4,8H2,1H3;4-7H,3H2,1-2H3;4-5,7H,1-2,6H2,3H3;2-6H,1H3;2*1-2H3/b;;;8-7+;;;
InChIKeyPZCLJNOTEHGGRW-UJRMWFDKSA-N
XLogP21.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.51
LogP ≤ 521.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,4-bis(ethenyl)-2,7-dimethyl-9,9-diphenylfluorene;ethane;(3Z)-3-ethylhexa-1,3,5-triene;1-ethyl-4-methylbenzene;1-methyl-3,4-dihydrodibenzothiophene;toluene with MolForge

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Related Compounds

ethane;ethylbenzene;(3Z)-3-ethylhexa-1,3,5-triene
CID 171543969
3,4-bis(ethenyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-7,9-dimethyl-N-naphthalen-1-yl-9-phenylfluoren-2-amine
CID 144614370
2-[(1Z)-buta-1,3-dienyl]-1-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-6-phenylindene
CID 144938511
2-methyl-9,9-diphenyl-7-(4-phenylphenyl)fluorene
CID 144950232
5-bromo-9-methyl-7,7-diphenylbenzo[c]fluorene
CID 142714191
butane;2,4-dimethyl-1-(2-methylprop-1-enyl)benzene;ethane;2-methyl-9,9-diphenylfluorene;1-methyl-4-prop-2-enylbenzene;propane
CID 142567559
N-[4-[4-[bis(7-methyl-9,9-diphenylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-amine
CID 177287675
7,7-bis(4-hexylphenyl)-5,9-dimethylbenzo[c]fluorene
CID 140661825
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
7-N-(1,2-dihydrodibenzofuran-4-yl)-3,4-bis(ethenyl)-2-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-N,7-N,9,9-tetraphenylfluorene-2,7-diamine
CID 144613491
3,4-bis(ethenyl)-7-methyl-2,9,9-triphenylfluorene;2,5-dimethyl-3-[(Z)-pent-2-en-2-yl]-4-[(Z)-prop-1-enyl]furan;ethane;1-methyl-4-propan-2-ylbenzene
CID 144612942
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

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(ethenyl)-2,7-dimethyl-9,9-diphenylfluorene;ethane;(3Z)-3-ethylhexa-1,3,5-triene;1-ethyl-4-methylbenzene;1-methyl-3,4-dihydrodibenzothiophene;toluene?
The IUPAC name of 3,4-bis(ethenyl)-2,7-dimethyl-9,9-diphenylfluorene;ethane;(3Z)-3-ethylhexa-1,3,5-triene;1-ethyl-4-methylbenzene;1-methyl-3,4-dihydrodibenzothiophene;toluene (CID 144614514) is 3,4-bis(ethenyl)-2,7-dimethyl-9,9-diphenylfluorene;ethane;(3Z)-3-ethylhexa-1,3,5-triene;1-ethyl-4-methylbenzene;1-methyl-3,4-dihydrodibenzothiophene;toluene.
What is the SMILES notation for 3,4-bis(ethenyl)-2,7-dimethyl-9,9-diphenylfluorene;ethane;(3Z)-3-ethylhexa-1,3,5-triene;1-ethyl-4-methylbenzene;1-methyl-3,4-dihydrodibenzothiophene;toluene?
The canonical SMILES for 3,4-bis(ethenyl)-2,7-dimethyl-9,9-diphenylfluorene;ethane;(3Z)-3-ethylhexa-1,3,5-triene;1-ethyl-4-methylbenzene;1-methyl-3,4-dihydrodibenzothiophene;toluene is C=C/C=C(\C=C)CC.C=Cc1c(C)cc2c(c1C=C)-c1ccc(C)cc1C2(c1ccccc1)c1ccccc1.CC.CC.CC1=CCCc2sc3ccccc3c21.CCc1ccc(C)cc1.Cc1ccccc1.
What is the InChIKey of 3,4-bis(ethenyl)-2,7-dimethyl-9,9-diphenylfluorene;ethane;(3Z)-3-ethylhexa-1,3,5-triene;1-ethyl-4-methylbenzene;1-methyl-3,4-dihydrodibenzothiophene;toluene?
The InChIKey is PZCLJNOTEHGGRW-UJRMWFDKSA-N. The full InChI is InChI=1S/C31H26.C13H12S.C9H12.C8H12.C7H8.2C2H6/c1-5-25-22(4)20-29-30(26(25)6-2)27-18-17-21(3)19-28(27)31(29,23-13-9-7-10-14-23)24-15-11-8-12-16-24;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;1-3-9-6-4-8(2)5-7-9;1-4-7-8(5-2)6-3;1-7-5-3-2-4-6-7;2*1-2/h5-20H,1-2H2,3-4H3;2-3,5-7H,4,8H2,1H3;4-7H,3H2,1-2H3;4-5,7H,1-2,6H2,3H3;2-6H,1H3;2*1-2H3/b;;;8-7+;;;.
What are the key properties of 3,4-bis(ethenyl)-2,7-dimethyl-9,9-diphenylfluorene;ethane;(3Z)-3-ethylhexa-1,3,5-triene;1-ethyl-4-methylbenzene;1-methyl-3,4-dihydrodibenzothiophene;toluene?
3,4-bis(ethenyl)-2,7-dimethyl-9,9-diphenylfluorene;ethane;(3Z)-3-ethylhexa-1,3,5-triene;1-ethyl-4-methylbenzene;1-methyl-3,4-dihydrodibenzothiophene;toluene has a molecular weight of 979.51 g/mol, XLogP of 21.50, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(ethenyl)-2,7-dimethyl-9,9-diphenylfluorene;ethane;(3Z)-3-ethylhexa-1,3,5-triene;1-ethyl-4-methylbenzene;1-methyl-3,4-dihydrodibenzothiophene;toluene is sourced from PubChem (CID 144614514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).