ethynylbenzene;gold(1+);tris(4-methylphenyl)phosphane

C29H26AuP — CID 134901624

IUPACethynylbenzene;gold(1+);tris(4-methylphenyl)phosphane
SMILESCc1ccc(P(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Au+].[C-]#Cc1ccccc1
InChIInChI=1S/C21H21P.C8H5.Au/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-2-8-6-4-3-5-7-8;/h4-15H,1-3H3;3-7H;/q;-1;+1
InChIKeyRAEBMERSQXFFKQ-UHFFFAOYSA-N
MW602.47 g/mol
LogP5.99
Rot. Bonds3

About ethynylbenzene;gold(1+);tris(4-methylphenyl)phosphane

ethynylbenzene;gold(1+);tris(4-methylphenyl)phosphane (PubChem CID 134901624) has the molecular formula C29H26AuP and a molecular weight of 602.47 g/mol. Its IUPAC name is ethynylbenzene;gold(1+);tris(4-methylphenyl)phosphane.

Molecular Properties

Compound Nameethynylbenzene;gold(1+);tris(4-methylphenyl)phosphane
PubChem CID134901624
Molecular FormulaC29H26AuP
Molecular Weight602.47 g/mol
Exact Mass602.14
IUPAC Nameethynylbenzene;gold(1+);tris(4-methylphenyl)phosphane
SMILESCc1ccc(P(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Au+].[C-]#Cc1ccccc1
InChIInChI=1S/C21H21P.C8H5.Au/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-2-8-6-4-3-5-7-8;/h4-15H,1-3H3;3-7H;/q;-1;+1
InChIKeyRAEBMERSQXFFKQ-UHFFFAOYSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.47
LogP ≤ 55.99
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethynylbenzene;platinum;bis(triphenylphosphane)
CID 10865730
(4-methylphenyl)-[4-[(4-methylphenyl)-phenylphosphanyl]phenyl]-phenylphosphane
CID 141372825
CID 11147138
CID 11147138
bis(gold(1+));octa-1,3,5,7-tetrayne;bis(tris(4-methylphenyl)phosphane)
CID 11457496
ethynylbenzene;gold(1+);phosphane
CID 87270292
bis(1-ethynyl-4-methylbenzene);platinum(2+)
CID 13126549
ethane;tris(4-methylphenyl)phosphane
CID 145151678
platinum;tris(tris(4-methylphenyl)phosphane)
CID 71361072
cobalt(2+);bis(tris(4-methylphenyl)phosphane);dichloride
CID 161245317
bis(chloroplatinum(1+));octa-1,3,5,7-tetrayne;tetrakis(tris(4-methylphenyl)phosphane)
CID 134977732
diiodopalladium;bis(tris(4-methylphenyl)phosphane)
CID 23037656
silver;tris(4-methylphenyl)phosphane;perchlorate
CID 135045911

Frequently Asked Questions

What is the IUPAC name of ethynylbenzene;gold(1+);tris(4-methylphenyl)phosphane?
The IUPAC name of ethynylbenzene;gold(1+);tris(4-methylphenyl)phosphane (CID 134901624) is ethynylbenzene;gold(1+);tris(4-methylphenyl)phosphane.
What is the SMILES notation for ethynylbenzene;gold(1+);tris(4-methylphenyl)phosphane?
The canonical SMILES for ethynylbenzene;gold(1+);tris(4-methylphenyl)phosphane is Cc1ccc(P(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Au+].[C-]#Cc1ccccc1.
What is the InChIKey of ethynylbenzene;gold(1+);tris(4-methylphenyl)phosphane?
The InChIKey is RAEBMERSQXFFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21P.C8H5.Au/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-2-8-6-4-3-5-7-8;/h4-15H,1-3H3;3-7H;/q;-1;+1.
What are the key properties of ethynylbenzene;gold(1+);tris(4-methylphenyl)phosphane?
ethynylbenzene;gold(1+);tris(4-methylphenyl)phosphane has a molecular weight of 602.47 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethynylbenzene;gold(1+);tris(4-methylphenyl)phosphane is sourced from PubChem (CID 134901624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).