4-ethynyl-N,N-diphenylaniline;gold;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine

C36H25AuN3-2 — CID 140592761

IUPAC4-ethynyl-N,N-diphenylaniline;gold;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
SMILES[Au].[C-]#Cc1ccc(N(c2ccccc2)c2ccccc2)cc1.[c-]1c(-c2ccccn2)cccc1-c1ccccn1
InChIInChI=1S/C20H14N.C16H11N2.Au/c1-2-17-13-15-20(16-14-17)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-3-10-17-15(8-1)13-6-5-7-14(12-13)16-9-2-4-11-18-16;/h3-16H;1-11H;/q2*-1;
InChIKeyDMDVJXSXUWGMHY-UHFFFAOYSA-N
MW696.58 g/mol
LogP8.70
Rot. Bonds5

About 4-ethynyl-N,N-diphenylaniline;gold;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine

4-ethynyl-N,N-diphenylaniline;gold;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine (PubChem CID 140592761) has the molecular formula C36H25AuN3-2 and a molecular weight of 696.58 g/mol. Its IUPAC name is 4-ethynyl-N,N-diphenylaniline;gold;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine.

Molecular Properties

Compound Name4-ethynyl-N,N-diphenylaniline;gold;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
PubChem CID140592761
Molecular FormulaC36H25AuN3-2
Molecular Weight696.58 g/mol
Exact Mass696.17
IUPAC Name4-ethynyl-N,N-diphenylaniline;gold;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
SMILES[Au].[C-]#Cc1ccc(N(c2ccccc2)c2ccccc2)cc1.[c-]1c(-c2ccccn2)cccc1-c1ccccn1
InChIInChI=1S/C20H14N.C16H11N2.Au/c1-2-17-13-15-20(16-14-17)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-3-10-17-15(8-1)13-6-5-7-14(12-13)16-9-2-4-11-18-16;/h3-16H;1-11H;/q2*-1;
InChIKeyDMDVJXSXUWGMHY-UHFFFAOYSA-N
XLogP8.70
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.58
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethynylbenzene;platinum(2+);2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 21024826
iridium;2-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-yl]pyridine;2-pyridin-2-ylpyridine
CID 171470504
1-tert-butyl-4-ethynylbenzene;ethynylbenzene;bis(2-isocyano-1,3-dimethylbenzene);methane;tetrakis(nickel(2+));tetrakis(2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine);perchlorate
CID 158929017
2,6-bis(2,4-difluorobenzene-6-id-1-yl)pyridine;4-ethynyl-N,N-diphenylaniline;gold(3+)
CID 164705069
N-phenyl-4-(6-pyridin-2-yl-2-pyridinyl)-N-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]aniline
CID 122435802
anisole;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 157414617
N,N-diphenyl-4-[5-[4-[5-[4-(N-phenylanilino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]aniline;iridium;2-phenylpyridine
CID 157108180
N-(2,6-dipyridin-2-yl-4-pyridinyl)-N-phenyl-2,6-dipyridin-2-ylpyridin-4-amine
CID 102395137
iridium;N-(4-methylphenyl)-N-phenyl-3-pyridin-2-ylbenzene-4-id-1-amine
CID 140595043
N,3-diphenyl-N-(3-phenyl-5-pyridin-2-ylbenzene-6-id-1-yl)-5-pyridin-2-ylbenzene-6-id-1-amine;platinum(2+)
CID 58871024
CID 161022211
CID 161022211
platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;trifluoromethanesulfonic acid
CID 21024803

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-N,N-diphenylaniline;gold;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine?
The IUPAC name of 4-ethynyl-N,N-diphenylaniline;gold;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine (CID 140592761) is 4-ethynyl-N,N-diphenylaniline;gold;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine.
What is the SMILES notation for 4-ethynyl-N,N-diphenylaniline;gold;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine?
The canonical SMILES for 4-ethynyl-N,N-diphenylaniline;gold;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine is [Au].[C-]#Cc1ccc(N(c2ccccc2)c2ccccc2)cc1.[c-]1c(-c2ccccn2)cccc1-c1ccccn1.
What is the InChIKey of 4-ethynyl-N,N-diphenylaniline;gold;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine?
The InChIKey is DMDVJXSXUWGMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N.C16H11N2.Au/c1-2-17-13-15-20(16-14-17)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-3-10-17-15(8-1)13-6-5-7-14(12-13)16-9-2-4-11-18-16;/h3-16H;1-11H;/q2*-1;.
What are the key properties of 4-ethynyl-N,N-diphenylaniline;gold;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine?
4-ethynyl-N,N-diphenylaniline;gold;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine has a molecular weight of 696.58 g/mol, XLogP of 8.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-N,N-diphenylaniline;gold;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine is sourced from PubChem (CID 140592761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).