[4-[5-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)hexa-1,5-dien-2-yl]cyclohexa-1,3-dien-1-yl]phosphane;ethane

C28H41P — CID 144736948

About [4-[5-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)hexa-1,5-dien-2-yl]cyclohexa-1,3-dien-1-yl]phosphane;ethane

[4-[5-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)hexa-1,5-dien-2-yl]cyclohexa-1,3-dien-1-yl]phosphane;ethane (PubChem CID 144736948) has the molecular formula C28H41P and a molecular weight of 408.61 g/mol. Its IUPAC name is [4-[5-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)hexa-1,5-dien-2-yl]cyclohexa-1,3-dien-1-yl]phosphane;ethane.

Molecular Properties

• Compound Name: [4-[5-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)hexa-1,5-dien-2-yl]cyclohexa-1,3-dien-1-yl]phosphane;ethane
• PubChem CID: 144736948
• Molecular Formula: C28H41P
• Molecular Weight: 408.61 g/mol
• Exact Mass: 408.29
• IUPAC Name: [4-[5-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)hexa-1,5-dien-2-yl]cyclohexa-1,3-dien-1-yl]phosphane;ethane
• SMILES: C=C(CCC(=C)C1=CC=C(C2=CC=CCC2)CC1)C1=CC=C(P)CC1.CC.CC
• InChI: InChI=1S/C24H29P.2C2H6/c1-18(8-9-19(2)21-14-16-24(25)17-15-21)20-10-12-23(13-11-20)22-6-4-3-5-7-22;2*1-2/h3-4,6,10,12,14,16H,1-2,5,7-9,11,13,15,17,25H2;2*1-2H3
• InChIKey: PBVPCEKJPFYDFB-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.61
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)hexa-1,5-dien-2-yl]cyclohexa-1,3-dien-1-yl]phosphane;ethane?

The IUPAC name of [4-[5-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)hexa-1,5-dien-2-yl]cyclohexa-1,3-dien-1-yl]phosphane;ethane (CID 144736948) is [4-[5-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)hexa-1,5-dien-2-yl]cyclohexa-1,3-dien-1-yl]phosphane;ethane.

What is the SMILES notation for [4-[5-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)hexa-1,5-dien-2-yl]cyclohexa-1,3-dien-1-yl]phosphane;ethane?

The canonical SMILES for [4-[5-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)hexa-1,5-dien-2-yl]cyclohexa-1,3-dien-1-yl]phosphane;ethane is C=C(CCC(=C)C1=CC=C(C2=CC=CCC2)CC1)C1=CC=C(P)CC1.CC.CC.

What is the InChIKey of [4-[5-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)hexa-1,5-dien-2-yl]cyclohexa-1,3-dien-1-yl]phosphane;ethane?

The InChIKey is PBVPCEKJPFYDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29P.2C2H6/c1-18(8-9-19(2)21-14-16-24(25)17-15-21)20-10-12-23(13-11-20)22-6-4-3-5-7-22;2*1-2/h3-4,6,10,12,14,16H,1-2,5,7-9,11,13,15,17,25H2;2*1-2H3.

What are the key properties of [4-[5-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)hexa-1,5-dien-2-yl]cyclohexa-1,3-dien-1-yl]phosphane;ethane?

[4-[5-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)hexa-1,5-dien-2-yl]cyclohexa-1,3-dien-1-yl]phosphane;ethane has a molecular weight of 408.61 g/mol, XLogP of 9.33, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)hexa-1,5-dien-2-yl]cyclohexa-1,3-dien-1-yl]phosphane;ethane is sourced from PubChem (CID 144736948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).