(2-diphenylphosphaniumylphenyl)-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium;bis(3-ethynyldibenzofuran);bis(gold(1+))

C58H44Au2O2P2+2 — CID 164790096

About (2-diphenylphosphaniumylphenyl)-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium;bis(3-ethynyldibenzofuran);bis(gold(1+))

(2-diphenylphosphaniumylphenyl)-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium;bis(3-ethynyldibenzofuran);bis(gold(1+)) (PubChem CID 164790096) has the molecular formula C58H44Au2O2P2+2 and a molecular weight of 1228.87 g/mol. Its IUPAC name is (2-diphenylphosphaniumylphenyl)-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium;bis(3-ethynyldibenzofuran);bis(gold(1+)).

Molecular Properties

• Compound Name: (2-diphenylphosphaniumylphenyl)-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium;bis(3-ethynyldibenzofuran);bis(gold(1+))
• PubChem CID: 164790096
• Molecular Formula: C58H44Au2O2P2+2
• Molecular Weight: 1228.87 g/mol
• Exact Mass: 1228.21
• IUPAC Name: (2-diphenylphosphaniumylphenyl)-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium;bis(3-ethynyldibenzofuran);bis(gold(1+))
• SMILES: C/C=C\C(=C/C)[PH+](c1ccccc1)c1ccccc1[PH+](c1ccccc1)c1ccccc1.[Au+].[Au+].[C-]#Cc1ccc2c(c1)oc1ccccc12.[C-]#Cc1ccc2c(c1)oc1ccccc12
• InChI: InChI=1S/C30H28P2.2C14H7O.2Au/c1-3-16-25(4-2)31(26-17-8-5-9-18-26)29-23-14-15-24-30(29)32(27-19-10-6-11-20-27)28-21-12-7-13-22-28;2*1-2-10-7-8-12-11-5-3-4-6-13(11)15-14(12)9-10;;/h3-24H,1-2H3;2*3-9H;;/q;2*-1;2*+1/p+2/b16-3-,25-4+
• InChIKey: YLPDBUAFSVKOFO-UKJZEKKHSA-P
• XLogP: 12.86
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1228.87
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-diphenylphosphaniumylphenyl)-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium;bis(3-ethynyldibenzofuran);bis(gold(1+))?

The IUPAC name of (2-diphenylphosphaniumylphenyl)-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium;bis(3-ethynyldibenzofuran);bis(gold(1+)) (CID 164790096) is (2-diphenylphosphaniumylphenyl)-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium;bis(3-ethynyldibenzofuran);bis(gold(1+)).

What is the SMILES notation for (2-diphenylphosphaniumylphenyl)-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium;bis(3-ethynyldibenzofuran);bis(gold(1+))?

The canonical SMILES for (2-diphenylphosphaniumylphenyl)-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium;bis(3-ethynyldibenzofuran);bis(gold(1+)) is C/C=C\C(=C/C)[PH+](c1ccccc1)c1ccccc1[PH+](c1ccccc1)c1ccccc1.[Au+].[Au+].[C-]#Cc1ccc2c(c1)oc1ccccc12.[C-]#Cc1ccc2c(c1)oc1ccccc12.

What is the InChIKey of (2-diphenylphosphaniumylphenyl)-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium;bis(3-ethynyldibenzofuran);bis(gold(1+))?

The InChIKey is YLPDBUAFSVKOFO-UKJZEKKHSA-P. The full InChI is InChI=1S/C30H28P2.2C14H7O.2Au/c1-3-16-25(4-2)31(26-17-8-5-9-18-26)29-23-14-15-24-30(29)32(27-19-10-6-11-20-27)28-21-12-7-13-22-28;2*1-2-10-7-8-12-11-5-3-4-6-13(11)15-14(12)9-10;;/h3-24H,1-2H3;2*3-9H;;/q;2*-1;2*+1/p+2/b16-3-,25-4+;;;;.

What are the key properties of (2-diphenylphosphaniumylphenyl)-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium;bis(3-ethynyldibenzofuran);bis(gold(1+))?

(2-diphenylphosphaniumylphenyl)-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium;bis(3-ethynyldibenzofuran);bis(gold(1+)) has a molecular weight of 1228.87 g/mol, XLogP of 12.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2-diphenylphosphaniumylphenyl)-[(2E,4Z)-hexa-2,4-dien-3-yl]-phenylphosphanium;bis(3-ethynyldibenzofuran);bis(gold(1+)) is sourced from PubChem (CID 164790096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).