9-cyclohexa-1,5-dien-3-yn-1-yl-9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]fluorene

C27H22 — CID 144983528

IUPAC9-cyclohexa-1,5-dien-3-yn-1-yl-9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]fluorene
SMILESC/C=C\C=C(/C=C\C)C1(c2cc#ccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C27H22/c1-3-5-14-21(13-4-2)27(22-15-7-6-8-16-22)25-19-11-9-17-23(25)24-18-10-12-20-26(24)27/h3-5,7,9-20H,1-2H3/b5-3-,13-4-,21-14+
InChIKeySOLSNYFPIFTOSO-AGDHUJPBSA-N
MW346.47 g/mol
LogP6.68
Rot. Bonds4

About 9-cyclohexa-1,5-dien-3-yn-1-yl-9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]fluorene

9-cyclohexa-1,5-dien-3-yn-1-yl-9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]fluorene (PubChem CID 144983528) has the molecular formula C27H22 and a molecular weight of 346.47 g/mol. Its IUPAC name is 9-cyclohexa-1,5-dien-3-yn-1-yl-9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]fluorene.

Molecular Properties

Compound Name9-cyclohexa-1,5-dien-3-yn-1-yl-9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]fluorene
PubChem CID144983528
Molecular FormulaC27H22
Molecular Weight346.47 g/mol
Exact Mass346.17
IUPAC Name9-cyclohexa-1,5-dien-3-yn-1-yl-9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]fluorene
SMILESC/C=C\C=C(/C=C\C)C1(c2cc#ccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C27H22/c1-3-5-14-21(13-4-2)27(22-15-7-6-8-16-22)25-19-11-9-17-23(25)24-18-10-12-20-26(24)27/h3-5,7,9-20H,1-2H3/b5-3-,13-4-,21-14+
InChIKeySOLSNYFPIFTOSO-AGDHUJPBSA-N
XLogP6.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-[9-[(2Z,4E,6Z)-nona-2,4,6-trien-5-yl]fluoren-9-yl]-1H-pyrrole
CID 170389500
9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-[(2E,4Z)-hexa-2,4-dien-2-yl]fluorene
CID 144566390
9-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-methylfluorene
CID 143006458
(10Z,12E)-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-methylidene-8-phenyltetracyclo[11.6.1.02,7.014,19]icosa-2,4,6,10,12,14,16,18-octaene
CID 145302952
9-[(3E)-hexa-1,3,5-trien-3-yl]-9-[(3Z,5E,7Z)-nona-1,3,5,7-tetraen-5-yl]fluorene
CID 145055361
13-cyclohepta-1,3,4,6-tetraen-1-yl-1-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 145303073
9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-[(3E)-hexa-1,3-dien-3-yl]fluorene
CID 142585263
4-[4-(4-methylphenyl)-6-[4-[9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9-pyridin-3-ylfluoren-4-yl]phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 142385208
9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-phenyl-N,N,3-tris(4-phenylphenyl)fluoren-2-amine
CID 142515593
(2E,3Z)-3-ethylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1-phenyl-2-prop-2-enylideneindene
CID 175618612
methyl-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-phenylphosphane
CID 143802887
9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]-N-(4-methylphenyl)-9-phenylfluoren-2-amine
CID 144815980

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-1,5-dien-3-yn-1-yl-9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]fluorene?
The IUPAC name of 9-cyclohexa-1,5-dien-3-yn-1-yl-9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]fluorene (CID 144983528) is 9-cyclohexa-1,5-dien-3-yn-1-yl-9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]fluorene.
What is the SMILES notation for 9-cyclohexa-1,5-dien-3-yn-1-yl-9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]fluorene?
The canonical SMILES for 9-cyclohexa-1,5-dien-3-yn-1-yl-9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]fluorene is C/C=C\C=C(/C=C\C)C1(c2cc#ccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-cyclohexa-1,5-dien-3-yn-1-yl-9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]fluorene?
The InChIKey is SOLSNYFPIFTOSO-AGDHUJPBSA-N. The full InChI is InChI=1S/C27H22/c1-3-5-14-21(13-4-2)27(22-15-7-6-8-16-22)25-19-11-9-17-23(25)24-18-10-12-20-26(24)27/h3-5,7,9-20H,1-2H3/b5-3-,13-4-,21-14+.
What are the key properties of 9-cyclohexa-1,5-dien-3-yn-1-yl-9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]fluorene?
9-cyclohexa-1,5-dien-3-yn-1-yl-9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]fluorene has a molecular weight of 346.47 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexa-1,5-dien-3-yn-1-yl-9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]fluorene is sourced from PubChem (CID 144983528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).