5-(iodomethyl)-2-[1-[5-[(E)-4-[(1R)-3-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1,4a,7,9a-tetrahydrobenzo[7]annulen-1-yl]but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethyl]-3,4-bis[(Z)-prop-1-enyl]-2,3-dihydrothiophene

C39H49IS — CID 174343303

IUPAC5-(iodomethyl)-2-[1-[5-[(E)-4-[(1R)-3-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1,4a,7,9a-tetrahydrobenzo[7]annulen-1-yl]but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethyl]-3,4-bis[(Z)-prop-1-enyl]-2,3-dihydrothiophene
SMILESC=C1C(C)=C(/C=C\C)C2C=CCC=CC2[C@H]1C/C=C(\C)C1C=CC=C(C(C)C2SC(CI)=C(/C=C\C)C2/C=C\C)C1
InChIInChI=1S/C39H49IS/c1-8-15-32-27(5)28(6)33(35-21-13-11-12-20-34(32)35)23-22-26(4)30-18-14-19-31(24-30)29(7)39-37(17-10-3)36(16-9-2)38(25-40)41-39/h8-10,12-22,29-30,33-35,37,39H,6,11,23-25H2,1-5,7H3/b15-8-,16-9-,17-10-,26-22+/t29?,30?,33-,34?,35?,37?,39?/m0/s1
InChIKeyJLXRNSHEZVEBER-VLOAYHDFSA-N
MW676.79 g/mol
LogP11.86
Rot. Bonds9

About 5-(iodomethyl)-2-[1-[5-[(E)-4-[(1R)-3-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1,4a,7,9a-tetrahydrobenzo[7]annulen-1-yl]but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethyl]-3,4-bis[(Z)-prop-1-enyl]-2,3-dihydrothiophene

5-(iodomethyl)-2-[1-[5-[(E)-4-[(1R)-3-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1,4a,7,9a-tetrahydrobenzo[7]annulen-1-yl]but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethyl]-3,4-bis[(Z)-prop-1-enyl]-2,3-dihydrothiophene (PubChem CID 174343303) has the molecular formula C39H49IS and a molecular weight of 676.79 g/mol. Its IUPAC name is 5-(iodomethyl)-2-[1-[5-[(E)-4-[(1R)-3-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1,4a,7,9a-tetrahydrobenzo[7]annulen-1-yl]but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethyl]-3,4-bis[(Z)-prop-1-enyl]-2,3-dihydrothiophene.

Molecular Properties

Compound Name5-(iodomethyl)-2-[1-[5-[(E)-4-[(1R)-3-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1,4a,7,9a-tetrahydrobenzo[7]annulen-1-yl]but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethyl]-3,4-bis[(Z)-prop-1-enyl]-2,3-dihydrothiophene
PubChem CID174343303
Molecular FormulaC39H49IS
Molecular Weight676.79 g/mol
Exact Mass676.26
IUPAC Name5-(iodomethyl)-2-[1-[5-[(E)-4-[(1R)-3-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1,4a,7,9a-tetrahydrobenzo[7]annulen-1-yl]but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethyl]-3,4-bis[(Z)-prop-1-enyl]-2,3-dihydrothiophene
SMILESC=C1C(C)=C(/C=C\C)C2C=CCC=CC2[C@H]1C/C=C(\C)C1C=CC=C(C(C)C2SC(CI)=C(/C=C\C)C2/C=C\C)C1
InChIInChI=1S/C39H49IS/c1-8-15-32-27(5)28(6)33(35-21-13-11-12-20-34(32)35)23-22-26(4)30-18-14-19-31(24-30)29(7)39-37(17-10-3)36(16-9-2)38(25-40)41-39/h8-10,12-22,29-30,33-35,37,39H,6,11,23-25H2,1-5,7H3/b15-8-,16-9-,17-10-,26-22+/t29?,30?,33-,34?,35?,37?,39?/m0/s1
InChIKeyJLXRNSHEZVEBER-VLOAYHDFSA-N
XLogP11.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.79
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(iodomethyl)-2-[1-[5-[(E)-4-[(1R)-3-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1,4a,7,9a-tetrahydrobenzo[7]annulen-1-yl]but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethyl]-3,4-bis[(Z)-prop-1-enyl]-2,3-dihydrothiophene with MolForge

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Related Compounds

3-Methyl-2-(4-methylhexyl)-5-[(2-methyl-5-propan-2-ylcyclohex-3-en-1-yl)methylsulfanyl]cyclohexa-1,3-diene
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2-Cyclohexa-2,4-dien-1-yl-3-methyl-2,3,4,4a,6,7-hexahydrodibenzothiophene
CID 71234823
1-[(2Z)-2-ethylidene-3-iodopentyl]sulfanyl-6-octan-2-ylcyclohexene
CID 89167804
(3S)-2-[[(5E,6R)-3-[(1Z)-buta-1,3-dienyl]-5-[2-[(1R)-cyclohex-2-en-1-yl]prop-2-enylidene]-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]methyl]-3-methyl-2,3,6,7-tetrahydro-1-benzothiophene
CID 89391737
(3S)-5-[(1Z)-buta-1,3-dienyl]-2-[(2S)-2-[(4R)-4-[(2Z)-3-[(1Z)-buta-1,3-dienyl]-4-methylnona-2,8-dienyl]-6-[(E)-3-ethylhept-2-en-2-yl]cyclohexa-1,5-dien-1-yl]propyl]-3,4-dimethyl-2,3-dihydrothiophene
CID 89391739
(3S)-5-but-3-enyl-2-[[(5Z,6E)-3-[(Z)-but-1-enyl]-6-ethylidene-2,4-dimethyl-5-(2-methylpropylidene)cyclohexen-1-yl]methyl]-3,4-dimethyl-2,3-dihydrothiophene
CID 89392154
8-Ethenyl-9,10,11-trimethyl-5-(3-methylbut-2-enylsulfanyl)-3-methylidenetetradeca-1,7-diene
CID 123276080
2-Butyl-6-cyclohepta-1,3,5-trien-1-yl-2,4-dipropylthiane
CID 129018953
(1E)-2-[(Z)-but-2-enyl]-10-ethyl-6-methyl-8-[(1E)-2-methyl-12-prop-2-enyl-3-thiabicyclo[7.3.1]trideca-1,8-dien-5-yl]-9-propyldodeca-1,6,7,9-tetraene-1-thiol;(2Z,4Z)-4-ethyl-3,5-dimethylhepta-2,4-diene;4-iodobut-1-ene
CID 143374346
5-[3-(3-methylcyclopenten-1-yl)propyl]-2-[(Z)-2-propan-2-ylsulfanylbut-1-enyl]cyclohexa-1,3-diene
CID 144035702
5-Cyclohexylcyclohexa-1,3-diene;ethane;5-(methylsulfanylmethyl)cyclopenta-1,3-diene
CID 144045896
1-[3-(4-Cyclohexyl-4-methylcyclohexa-1,5-dien-1-yl)-2-methylbut-3-en-2-yl]thiolan-1-ium
CID 144560813

Frequently Asked Questions

What is the IUPAC name of 5-(iodomethyl)-2-[1-[5-[(E)-4-[(1R)-3-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1,4a,7,9a-tetrahydrobenzo[7]annulen-1-yl]but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethyl]-3,4-bis[(Z)-prop-1-enyl]-2,3-dihydrothiophene?
The IUPAC name of 5-(iodomethyl)-2-[1-[5-[(E)-4-[(1R)-3-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1,4a,7,9a-tetrahydrobenzo[7]annulen-1-yl]but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethyl]-3,4-bis[(Z)-prop-1-enyl]-2,3-dihydrothiophene (CID 174343303) is 5-(iodomethyl)-2-[1-[5-[(E)-4-[(1R)-3-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1,4a,7,9a-tetrahydrobenzo[7]annulen-1-yl]but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethyl]-3,4-bis[(Z)-prop-1-enyl]-2,3-dihydrothiophene.
What is the SMILES notation for 5-(iodomethyl)-2-[1-[5-[(E)-4-[(1R)-3-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1,4a,7,9a-tetrahydrobenzo[7]annulen-1-yl]but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethyl]-3,4-bis[(Z)-prop-1-enyl]-2,3-dihydrothiophene?
The canonical SMILES for 5-(iodomethyl)-2-[1-[5-[(E)-4-[(1R)-3-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1,4a,7,9a-tetrahydrobenzo[7]annulen-1-yl]but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethyl]-3,4-bis[(Z)-prop-1-enyl]-2,3-dihydrothiophene is C=C1C(C)=C(/C=C\C)C2C=CCC=CC2[C@H]1C/C=C(\C)C1C=CC=C(C(C)C2SC(CI)=C(/C=C\C)C2/C=C\C)C1.
What is the InChIKey of 5-(iodomethyl)-2-[1-[5-[(E)-4-[(1R)-3-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1,4a,7,9a-tetrahydrobenzo[7]annulen-1-yl]but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethyl]-3,4-bis[(Z)-prop-1-enyl]-2,3-dihydrothiophene?
The InChIKey is JLXRNSHEZVEBER-VLOAYHDFSA-N. The full InChI is InChI=1S/C39H49IS/c1-8-15-32-27(5)28(6)33(35-21-13-11-12-20-34(32)35)23-22-26(4)30-18-14-19-31(24-30)29(7)39-37(17-10-3)36(16-9-2)38(25-40)41-39/h8-10,12-22,29-30,33-35,37,39H,6,11,23-25H2,1-5,7H3/b15-8-,16-9-,17-10-,26-22+/t29?,30?,33-,34?,35?,37?,39?/m0/s1.
What are the key properties of 5-(iodomethyl)-2-[1-[5-[(E)-4-[(1R)-3-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1,4a,7,9a-tetrahydrobenzo[7]annulen-1-yl]but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethyl]-3,4-bis[(Z)-prop-1-enyl]-2,3-dihydrothiophene?
5-(iodomethyl)-2-[1-[5-[(E)-4-[(1R)-3-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1,4a,7,9a-tetrahydrobenzo[7]annulen-1-yl]but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethyl]-3,4-bis[(Z)-prop-1-enyl]-2,3-dihydrothiophene has a molecular weight of 676.79 g/mol, XLogP of 11.86, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(iodomethyl)-2-[1-[5-[(E)-4-[(1R)-3-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1,4a,7,9a-tetrahydrobenzo[7]annulen-1-yl]but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethyl]-3,4-bis[(Z)-prop-1-enyl]-2,3-dihydrothiophene is sourced from PubChem (CID 174343303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).