[3,4-bis(ethenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,5-bis[(Z)-prop-1-enyl]cyclopenta-2,4-dien-1-yl]benzene

C27H30 — CID 163389057

IUPAC[3,4-bis(ethenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,5-bis[(Z)-prop-1-enyl]cyclopenta-2,4-dien-1-yl]benzene
SMILESC=CC1=C(/C=C\C)C(C(/C=C\C)=C/C)(c2ccccc2)C(/C=C\C)=C1C=C
InChIInChI=1S/C27H30/c1-7-16-21(10-4)27(22-19-14-13-15-20-22)25(17-8-2)23(11-5)24(12-6)26(27)18-9-3/h7-20H,5-6H2,1-4H3/b16-7-,17-8-,18-9-,21-10+
InChIKeyMXXSZPUHXKBSOZ-HAGOSUCZSA-N
MW354.54 g/mol
LogP7.58
Rot. Bonds7

About [3,4-bis(ethenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,5-bis[(Z)-prop-1-enyl]cyclopenta-2,4-dien-1-yl]benzene

[3,4-bis(ethenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,5-bis[(Z)-prop-1-enyl]cyclopenta-2,4-dien-1-yl]benzene (PubChem CID 163389057) has the molecular formula C27H30 and a molecular weight of 354.54 g/mol. Its IUPAC name is [3,4-bis(ethenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,5-bis[(Z)-prop-1-enyl]cyclopenta-2,4-dien-1-yl]benzene.

Molecular Properties

Compound Name[3,4-bis(ethenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,5-bis[(Z)-prop-1-enyl]cyclopenta-2,4-dien-1-yl]benzene
PubChem CID163389057
Molecular FormulaC27H30
Molecular Weight354.54 g/mol
Exact Mass354.23
IUPAC Name[3,4-bis(ethenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,5-bis[(Z)-prop-1-enyl]cyclopenta-2,4-dien-1-yl]benzene
SMILESC=CC1=C(/C=C\C)C(C(/C=C\C)=C/C)(c2ccccc2)C(/C=C\C)=C1C=C
InChIInChI=1S/C27H30/c1-7-16-21(10-4)27(22-19-14-13-15-20-22)25(17-8-2)23(11-5)24(12-6)26(27)18-9-3/h7-20H,5-6H2,1-4H3/b16-7-,17-8-,18-9-,21-10+
InChIKeyMXXSZPUHXKBSOZ-HAGOSUCZSA-N
XLogP7.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.54
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,4-bis(ethenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,5-bis[(Z)-prop-1-enyl]cyclopenta-2,4-dien-1-yl]benzene?
The IUPAC name of [3,4-bis(ethenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,5-bis[(Z)-prop-1-enyl]cyclopenta-2,4-dien-1-yl]benzene (CID 163389057) is [3,4-bis(ethenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,5-bis[(Z)-prop-1-enyl]cyclopenta-2,4-dien-1-yl]benzene.
What is the SMILES notation for [3,4-bis(ethenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,5-bis[(Z)-prop-1-enyl]cyclopenta-2,4-dien-1-yl]benzene?
The canonical SMILES for [3,4-bis(ethenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,5-bis[(Z)-prop-1-enyl]cyclopenta-2,4-dien-1-yl]benzene is C=CC1=C(/C=C\C)C(C(/C=C\C)=C/C)(c2ccccc2)C(/C=C\C)=C1C=C.
What is the InChIKey of [3,4-bis(ethenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,5-bis[(Z)-prop-1-enyl]cyclopenta-2,4-dien-1-yl]benzene?
The InChIKey is MXXSZPUHXKBSOZ-HAGOSUCZSA-N. The full InChI is InChI=1S/C27H30/c1-7-16-21(10-4)27(22-19-14-13-15-20-22)25(17-8-2)23(11-5)24(12-6)26(27)18-9-3/h7-20H,5-6H2,1-4H3/b16-7-,17-8-,18-9-,21-10+.
What are the key properties of [3,4-bis(ethenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,5-bis[(Z)-prop-1-enyl]cyclopenta-2,4-dien-1-yl]benzene?
[3,4-bis(ethenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,5-bis[(Z)-prop-1-enyl]cyclopenta-2,4-dien-1-yl]benzene has a molecular weight of 354.54 g/mol, XLogP of 7.58, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(ethenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2,5-bis[(Z)-prop-1-enyl]cyclopenta-2,4-dien-1-yl]benzene is sourced from PubChem (CID 163389057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).