bis(9-ethynylphenanthrene);bis(gold(1+));(2-methylphenyl)-(3-methylphenyl)-[2-[(2-methylphenyl)-(3-methylphenyl)phosphaniumyl]phenyl]phosphanium

C66H52Au2P2+2 — CID 162499630

IUPACbis(9-ethynylphenanthrene);bis(gold(1+));(2-methylphenyl)-(3-methylphenyl)-[2-[(2-methylphenyl)-(3-methylphenyl)phosphaniumyl]phenyl]phosphanium
SMILESCc1cccc([PH+](c2ccccc2C)c2ccccc2[PH+](c2cccc(C)c2)c2ccccc2C)c1.[Au+].[Au+].[C-]#Cc1cc2ccccc2c2ccccc12.[C-]#Cc1cc2ccccc2c2ccccc12
InChIInChI=1S/C34H32P2.2C16H9.2Au/c1-25-13-11-17-29(23-25)35(31-19-7-5-15-27(31)3)33-21-9-10-22-34(33)36(30-18-12-14-26(2)24-30)32-20-8-6-16-28(32)4;2*1-2-12-11-13-7-3-4-9-15(13)16-10-6-5-8-14(12)16;;/h5-24H,1-4H3;2*3-11H;;/q;2*-1;2*+1/p+2
InChIKeyCTPKOZVNBKBAAI-UHFFFAOYSA-P
MW1301.02 g/mol
LogP13.76
Rot. Bonds6

About bis(9-ethynylphenanthrene);bis(gold(1+));(2-methylphenyl)-(3-methylphenyl)-[2-[(2-methylphenyl)-(3-methylphenyl)phosphaniumyl]phenyl]phosphanium

bis(9-ethynylphenanthrene);bis(gold(1+));(2-methylphenyl)-(3-methylphenyl)-[2-[(2-methylphenyl)-(3-methylphenyl)phosphaniumyl]phenyl]phosphanium (PubChem CID 162499630) has the molecular formula C66H52Au2P2+2 and a molecular weight of 1301.02 g/mol. Its IUPAC name is bis(9-ethynylphenanthrene);bis(gold(1+));(2-methylphenyl)-(3-methylphenyl)-[2-[(2-methylphenyl)-(3-methylphenyl)phosphaniumyl]phenyl]phosphanium.

Molecular Properties

Compound Namebis(9-ethynylphenanthrene);bis(gold(1+));(2-methylphenyl)-(3-methylphenyl)-[2-[(2-methylphenyl)-(3-methylphenyl)phosphaniumyl]phenyl]phosphanium
PubChem CID162499630
Molecular FormulaC66H52Au2P2+2
Molecular Weight1301.02 g/mol
Exact Mass1300.29
IUPAC Namebis(9-ethynylphenanthrene);bis(gold(1+));(2-methylphenyl)-(3-methylphenyl)-[2-[(2-methylphenyl)-(3-methylphenyl)phosphaniumyl]phenyl]phosphanium
SMILESCc1cccc([PH+](c2ccccc2C)c2ccccc2[PH+](c2cccc(C)c2)c2ccccc2C)c1.[Au+].[Au+].[C-]#Cc1cc2ccccc2c2ccccc12.[C-]#Cc1cc2ccccc2c2ccccc12
InChIInChI=1S/C34H32P2.2C16H9.2Au/c1-25-13-11-17-29(23-25)35(31-19-7-5-15-27(31)3)33-21-9-10-22-34(33)36(30-18-12-14-26(2)24-30)32-20-8-6-16-28(32)4;2*1-2-12-11-13-7-3-4-9-15(13)16-10-6-5-8-14(12)16;;/h5-24H,1-4H3;2*3-11H;;/q;2*-1;2*+1/p+2
InChIKeyCTPKOZVNBKBAAI-UHFFFAOYSA-P
XLogP13.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001301.02
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2-diphenylphosphaniumylphenyl)-diphenylphosphanium;6-ethynylchrysene;9-ethynylphenanthrene;bis(gold(1+))
CID 162499487
silver;2-diphenylphosphaniumylethyl(diphenyl)phosphanium;bis(9-ethynylphenanthrene);gold(1+)
CID 162499383
hexasilver;tris((2-diphenylphosphaniumylphenyl)-diphenylphosphanium);9-ethynylanthracene;6-ethynylchrysene;bis(9-ethynyl-10-methylanthracene);9-ethynylphenanthrene;9-ethynyl-10-phenylanthracene
CID 163429719
disilver;diphenylphosphaniumylmethyl(diphenyl)phosphanium;1-ethynylphenanthrene;9-ethynylphenanthrene
CID 162499694
tris(2-diphenylphosphaniumylpropan-2-yl(diphenyl)phosphanium);bis(1-ethynylphenanthrene);bis(2-ethynylphenanthrene);bis(9-ethynylphenanthrene);hexakis(gold(1+))
CID 163943977
(2-diphenylphosphaniumylphenyl)-diphenylphosphanium;bis(2-ethynylphenanthrene);bis(gold(1+))
CID 162499402
(3-diphenylphosphaniumyl-5,6,7,8-tetrahydronaphthalen-2-yl)-diphenylphosphanium;bis(6-ethynylchrysene);bis(gold(1+))
CID 162499417
(2-dimethylphosphaniumylphenyl)-dimethylphosphanium;(2-dimethylphosphaniumylphenyl)-diphenylphosphanium;hexakis(9-ethynylanthracene);hexakis(gold(1+));methyl-[2-[methyl(phenyl)phosphaniumyl]phenyl]-phenylphosphanium
CID 163755412
dicyclohexyl(2-dicyclohexylphosphaniumylethyl)phosphanium;bis(9-ethynylphenanthrene);bis(gold(1+))
CID 162499882
hexasilver;tris((2-diphenylphosphaniumyl-4,5-dimethylphenyl)-diphenylphosphanium);bis(1-ethynylanthracene);bis(9-ethynylanthracene);bis(4-ethynylphenanthrene)
CID 163963600
disilver;dicyclohexyl(2-dicyclohexylphosphaniumylethyl)phosphanium;bis(9-ethynylphenanthrene)
CID 162499411
(2-diphenylphosphaniumylphenyl)-diphenylphosphanium;bis(2-ethynyltriphenylene);bis(gold(1+))
CID 162499829

Frequently Asked Questions

What is the IUPAC name of bis(9-ethynylphenanthrene);bis(gold(1+));(2-methylphenyl)-(3-methylphenyl)-[2-[(2-methylphenyl)-(3-methylphenyl)phosphaniumyl]phenyl]phosphanium?
The IUPAC name of bis(9-ethynylphenanthrene);bis(gold(1+));(2-methylphenyl)-(3-methylphenyl)-[2-[(2-methylphenyl)-(3-methylphenyl)phosphaniumyl]phenyl]phosphanium (CID 162499630) is bis(9-ethynylphenanthrene);bis(gold(1+));(2-methylphenyl)-(3-methylphenyl)-[2-[(2-methylphenyl)-(3-methylphenyl)phosphaniumyl]phenyl]phosphanium.
What is the SMILES notation for bis(9-ethynylphenanthrene);bis(gold(1+));(2-methylphenyl)-(3-methylphenyl)-[2-[(2-methylphenyl)-(3-methylphenyl)phosphaniumyl]phenyl]phosphanium?
The canonical SMILES for bis(9-ethynylphenanthrene);bis(gold(1+));(2-methylphenyl)-(3-methylphenyl)-[2-[(2-methylphenyl)-(3-methylphenyl)phosphaniumyl]phenyl]phosphanium is Cc1cccc([PH+](c2ccccc2C)c2ccccc2[PH+](c2cccc(C)c2)c2ccccc2C)c1.[Au+].[Au+].[C-]#Cc1cc2ccccc2c2ccccc12.[C-]#Cc1cc2ccccc2c2ccccc12.
What is the InChIKey of bis(9-ethynylphenanthrene);bis(gold(1+));(2-methylphenyl)-(3-methylphenyl)-[2-[(2-methylphenyl)-(3-methylphenyl)phosphaniumyl]phenyl]phosphanium?
The InChIKey is CTPKOZVNBKBAAI-UHFFFAOYSA-P. The full InChI is InChI=1S/C34H32P2.2C16H9.2Au/c1-25-13-11-17-29(23-25)35(31-19-7-5-15-27(31)3)33-21-9-10-22-34(33)36(30-18-12-14-26(2)24-30)32-20-8-6-16-28(32)4;2*1-2-12-11-13-7-3-4-9-15(13)16-10-6-5-8-14(12)16;;/h5-24H,1-4H3;2*3-11H;;/q;2*-1;2*+1/p+2.
What are the key properties of bis(9-ethynylphenanthrene);bis(gold(1+));(2-methylphenyl)-(3-methylphenyl)-[2-[(2-methylphenyl)-(3-methylphenyl)phosphaniumyl]phenyl]phosphanium?
bis(9-ethynylphenanthrene);bis(gold(1+));(2-methylphenyl)-(3-methylphenyl)-[2-[(2-methylphenyl)-(3-methylphenyl)phosphaniumyl]phenyl]phosphanium has a molecular weight of 1301.02 g/mol, XLogP of 13.76, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9-ethynylphenanthrene);bis(gold(1+));(2-methylphenyl)-(3-methylphenyl)-[2-[(2-methylphenyl)-(3-methylphenyl)phosphaniumyl]phenyl]phosphanium is sourced from PubChem (CID 162499630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).