(2E)-2-[2-[3-fluoro-4-[(3E,7E)-4,8,9-trifluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-3-methylidene-5-prop-2-enylthiophene

C29H26F4S — CID 145203823

IUPAC(2E)-2-[2-[3-fluoro-4-[(3E,7E)-4,8,9-trifluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-3-methylidene-5-prop-2-enylthiophene
SMILESC=CCc1cc(=C)/c(=C\C(=C)C2=CC(F)=C(C(=C)/C=C(/F)C(=C)C(=C)/C=C(\F)C(=C)F)CC2)s1
InChIInChI=1S/C29H26F4S/c1-8-9-24-12-20(5)29(34-24)15-18(3)23-10-11-25(28(33)16-23)19(4)14-26(31)21(6)17(2)13-27(32)22(7)30/h8,12-16H,1-7,9-11H2/b26-14+,27-13+,29-15+
InChIKeyYSAFFQKASGJQCT-SCBGYYMTSA-N
MW482.59 g/mol
LogP8.03
Rot. Bonds10

About (2E)-2-[2-[3-fluoro-4-[(3E,7E)-4,8,9-trifluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-3-methylidene-5-prop-2-enylthiophene

(2E)-2-[2-[3-fluoro-4-[(3E,7E)-4,8,9-trifluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-3-methylidene-5-prop-2-enylthiophene (PubChem CID 145203823) has the molecular formula C29H26F4S and a molecular weight of 482.59 g/mol. Its IUPAC name is (2E)-2-[2-[3-fluoro-4-[(3E,7E)-4,8,9-trifluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-3-methylidene-5-prop-2-enylthiophene.

Molecular Properties

Compound Name(2E)-2-[2-[3-fluoro-4-[(3E,7E)-4,8,9-trifluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-3-methylidene-5-prop-2-enylthiophene
PubChem CID145203823
Molecular FormulaC29H26F4S
Molecular Weight482.59 g/mol
Exact Mass482.17
IUPAC Name(2E)-2-[2-[3-fluoro-4-[(3E,7E)-4,8,9-trifluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-3-methylidene-5-prop-2-enylthiophene
SMILESC=CCc1cc(=C)/c(=C\C(=C)C2=CC(F)=C(C(=C)/C=C(/F)C(=C)C(=C)/C=C(\F)C(=C)F)CC2)s1
InChIInChI=1S/C29H26F4S/c1-8-9-24-12-20(5)29(34-24)15-18(3)23-10-11-25(28(33)16-23)19(4)14-26(31)21(6)17(2)13-27(32)22(7)30/h8,12-16H,1-7,9-11H2/b26-14+,27-13+,29-15+
InChIKeyYSAFFQKASGJQCT-SCBGYYMTSA-N
XLogP8.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E)-2-[2-[3-fluoro-4-[(3E,7E)-4,8,9-trifluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-3-methylidene-5-prop-2-enylthiophene with MolForge

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Related Compounds

(2Z)-2-[1-fluoro-2-[4-[(3E,7E)-4,8,9-trifluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-3-methylidene-5-propylthiophene
CID 145203811
2-(4-Butylcyclohex-3-en-1-yl)sulfanyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 156124393
(2Z)-4-ethenyl-2-[(2Z,5E,7E)-7-[(3E)-3-[(6Z)-3-ethenyl-5,6-di(ethylidene)-2-[(Z)-prop-1-enyl]-4-prop-2-enylidenecyclohex-2-en-1-ylidene]prop-1-en-2-yl]-5-methylnona-2,5,7-trien-4-ylidene]-3-methylidene-5-[(Z)-prop-1-enyl]thiophene
CID 173828924

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[3-fluoro-4-[(3E,7E)-4,8,9-trifluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-3-methylidene-5-prop-2-enylthiophene?
The IUPAC name of (2E)-2-[2-[3-fluoro-4-[(3E,7E)-4,8,9-trifluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-3-methylidene-5-prop-2-enylthiophene (CID 145203823) is (2E)-2-[2-[3-fluoro-4-[(3E,7E)-4,8,9-trifluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-3-methylidene-5-prop-2-enylthiophene.
What is the SMILES notation for (2E)-2-[2-[3-fluoro-4-[(3E,7E)-4,8,9-trifluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-3-methylidene-5-prop-2-enylthiophene?
The canonical SMILES for (2E)-2-[2-[3-fluoro-4-[(3E,7E)-4,8,9-trifluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-3-methylidene-5-prop-2-enylthiophene is C=CCc1cc(=C)/c(=C\C(=C)C2=CC(F)=C(C(=C)/C=C(/F)C(=C)C(=C)/C=C(\F)C(=C)F)CC2)s1.
What is the InChIKey of (2E)-2-[2-[3-fluoro-4-[(3E,7E)-4,8,9-trifluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-3-methylidene-5-prop-2-enylthiophene?
The InChIKey is YSAFFQKASGJQCT-SCBGYYMTSA-N. The full InChI is InChI=1S/C29H26F4S/c1-8-9-24-12-20(5)29(34-24)15-18(3)23-10-11-25(28(33)16-23)19(4)14-26(31)21(6)17(2)13-27(32)22(7)30/h8,12-16H,1-7,9-11H2/b26-14+,27-13+,29-15+.
What are the key properties of (2E)-2-[2-[3-fluoro-4-[(3E,7E)-4,8,9-trifluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-3-methylidene-5-prop-2-enylthiophene?
(2E)-2-[2-[3-fluoro-4-[(3E,7E)-4,8,9-trifluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-3-methylidene-5-prop-2-enylthiophene has a molecular weight of 482.59 g/mol, XLogP of 8.03, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[3-fluoro-4-[(3E,7E)-4,8,9-trifluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-yl]prop-2-enylidene]-3-methylidene-5-prop-2-enylthiophene is sourced from PubChem (CID 145203823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).