bis(gold(1+));octa-1,3,5,7-tetrayne;bis(tris(4-methylphenyl)phosphane)

C50H42Au2P2 — CID 11457496

IUPACbis(gold(1+));octa-1,3,5,7-tetrayne;bis(tris(4-methylphenyl)phosphane)
SMILESCc1ccc(P(c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc(P(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Au+].[Au+].[C-]#CC#CC#CC#[C-]
InChIInChI=1S/2C21H21P.C8.2Au/c2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-3-5-7-8-6-4-2;;/h2*4-15H,1-3H3;;;/q;;-2;2*+1
InChIKeyDDHZQLMKCYERSI-UHFFFAOYSA-N
MW1098.77 g/mol
LogP8.91
Rot. Bonds6

About bis(gold(1+));octa-1,3,5,7-tetrayne;bis(tris(4-methylphenyl)phosphane)

bis(gold(1+));octa-1,3,5,7-tetrayne;bis(tris(4-methylphenyl)phosphane) (PubChem CID 11457496) has the molecular formula C50H42Au2P2 and a molecular weight of 1098.77 g/mol. Its IUPAC name is bis(gold(1+));octa-1,3,5,7-tetrayne;bis(tris(4-methylphenyl)phosphane).

Molecular Properties

Compound Namebis(gold(1+));octa-1,3,5,7-tetrayne;bis(tris(4-methylphenyl)phosphane)
PubChem CID11457496
Molecular FormulaC50H42Au2P2
Molecular Weight1098.77 g/mol
Exact Mass1098.21
IUPAC Namebis(gold(1+));octa-1,3,5,7-tetrayne;bis(tris(4-methylphenyl)phosphane)
SMILESCc1ccc(P(c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc(P(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Au+].[Au+].[C-]#CC#CC#CC#[C-]
InChIInChI=1S/2C21H21P.C8.2Au/c2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-3-5-7-8-6-4-2;;/h2*4-15H,1-3H3;;;/q;;-2;2*+1
InChIKeyDDHZQLMKCYERSI-UHFFFAOYSA-N
XLogP8.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.77
LogP ≤ 58.91
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

bis(chloroplatinum(1+));octa-1,3,5,7-tetrayne;tetrakis(tris(4-methylphenyl)phosphane)
CID 134977732
platinum;tris(tris(4-methylphenyl)phosphane)
CID 71361072
ethane;tris(4-methylphenyl)phosphane
CID 145151678
ethynylbenzene;gold(1+);tris(4-methylphenyl)phosphane
CID 134901624
cobalt(2+);bis(tris(4-methylphenyl)phosphane);dichloride
CID 161245317
diiodopalladium;bis(tris(4-methylphenyl)phosphane)
CID 23037656
silver;tris(4-methylphenyl)phosphane;perchlorate
CID 135045911
(3,5-dimethylphenyl)-bis(4-methylphenyl)phosphane
CID 129275176
(4-methylphenyl)-[4-[(4-methylphenyl)-phenylphosphanyl]phenyl]-phenylphosphane
CID 141372825
palladium(2+);tris(4-methylphenyl)phosphane;diacetate
CID 173264842
N-[4-[4-[4-[N-[4-[4-[4-bis(4-methylphenyl)phosphanylphenyl]phenyl]phenyl]-4-(4-methylphenyl)anilino]phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 134954989
1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986470

Frequently Asked Questions

What is the IUPAC name of bis(gold(1+));octa-1,3,5,7-tetrayne;bis(tris(4-methylphenyl)phosphane)?
The IUPAC name of bis(gold(1+));octa-1,3,5,7-tetrayne;bis(tris(4-methylphenyl)phosphane) (CID 11457496) is bis(gold(1+));octa-1,3,5,7-tetrayne;bis(tris(4-methylphenyl)phosphane).
What is the SMILES notation for bis(gold(1+));octa-1,3,5,7-tetrayne;bis(tris(4-methylphenyl)phosphane)?
The canonical SMILES for bis(gold(1+));octa-1,3,5,7-tetrayne;bis(tris(4-methylphenyl)phosphane) is Cc1ccc(P(c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc(P(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Au+].[Au+].[C-]#CC#CC#CC#[C-].
What is the InChIKey of bis(gold(1+));octa-1,3,5,7-tetrayne;bis(tris(4-methylphenyl)phosphane)?
The InChIKey is DDHZQLMKCYERSI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H21P.C8.2Au/c2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-3-5-7-8-6-4-2;;/h2*4-15H,1-3H3;;;/q;;-2;2*+1.
What are the key properties of bis(gold(1+));octa-1,3,5,7-tetrayne;bis(tris(4-methylphenyl)phosphane)?
bis(gold(1+));octa-1,3,5,7-tetrayne;bis(tris(4-methylphenyl)phosphane) has a molecular weight of 1098.77 g/mol, XLogP of 8.91, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(gold(1+));octa-1,3,5,7-tetrayne;bis(tris(4-methylphenyl)phosphane) is sourced from PubChem (CID 11457496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).