acetonitrile;bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;gold;hexafluoroantimony(1-)

C45H64AuF6NO2PSb- — CID 117065352

IUPACacetonitrile;bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;gold;hexafluoroantimony(1-)
SMILESCC#N.COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.F[Sb-](F)(F)(F)(F)F.[Au]
InChIInChI=1S/C43H61O2P.C2H3N.Au.6FH.Sb/c1-25(2)34-17-35(26(3)4)39(36(18-34)27(5)6)40-37(44-7)9-10-38(45-8)41(40)46(42-19-28-11-29(20-42)13-30(12-28)21-42)43-22-31-14-32(23-43)16-33(15-31)24-43;1-2-3;;;;;;;;/h9-10,17-18,25-33H,11-16,19-24H2,1-8H3;1H3;;6*1H;/q;;;;;;;;;+5/p-6
InChIKeyFUBPKUXPDCUQJO-UHFFFAOYSA-H
MW1114.70 g/mol
LogP14.45
Rot. Bonds9

About acetonitrile;bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;gold;hexafluoroantimony(1-)

acetonitrile;bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;gold;hexafluoroantimony(1-) (PubChem CID 117065352) has the molecular formula C45H64AuF6NO2PSb- and a molecular weight of 1114.70 g/mol. Its IUPAC name is acetonitrile;bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;gold;hexafluoroantimony(1-).

Molecular Properties

Compound Nameacetonitrile;bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;gold;hexafluoroantimony(1-)
PubChem CID117065352
Molecular FormulaC45H64AuF6NO2PSb-
Molecular Weight1114.70 g/mol
Exact Mass1113.33
IUPAC Nameacetonitrile;bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;gold;hexafluoroantimony(1-)
SMILESCC#N.COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.F[Sb-](F)(F)(F)(F)F.[Au]
InChIInChI=1S/C43H61O2P.C2H3N.Au.6FH.Sb/c1-25(2)34-17-35(26(3)4)39(36(18-34)27(5)6)40-37(44-7)9-10-38(45-8)41(40)46(42-19-28-11-29(20-42)13-30(12-28)21-42)43-22-31-14-32(23-43)16-33(15-31)24-43;1-2-3;;;;;;;;/h9-10,17-18,25-33H,11-16,19-24H2,1-8H3;1H3;;6*1H;/q;;;;;;;;;+5/p-6
InChIKeyFUBPKUXPDCUQJO-UHFFFAOYSA-H
XLogP14.45
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.70
LogP ≤ 514.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;bromopalladium(1+);1-(2H-thiophen-2-id-5-yl)ethanone
CID 146014654
[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-dimethylphosphane
CID 127262764
[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-di(propan-2-yl)phosphane
CID 127262770
[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-diphenylphosphane
CID 102481833
tritert-butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium
CID 129084965
[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-di(pyrrol-1-yl)phosphane
CID 58112654
[3-ditert-butylphosphanyl-4-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]methanol
CID 135193691
[3-chloro-2,5-dimethoxy-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-dicyclohexylphosphane
CID 75412135
butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane
CID 90042340
dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane
CID 174903912
2-(4-methoxy-3-propan-2-ylphenyl)-1-methylcyclopropane-1-carbonitrile
CID 116841983
1-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 116842284

Frequently Asked Questions

What is the IUPAC name of acetonitrile;bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;gold;hexafluoroantimony(1-)?
The IUPAC name of acetonitrile;bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;gold;hexafluoroantimony(1-) (CID 117065352) is acetonitrile;bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;gold;hexafluoroantimony(1-).
What is the SMILES notation for acetonitrile;bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;gold;hexafluoroantimony(1-)?
The canonical SMILES for acetonitrile;bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;gold;hexafluoroantimony(1-) is CC#N.COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.F[Sb-](F)(F)(F)(F)F.[Au].
What is the InChIKey of acetonitrile;bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;gold;hexafluoroantimony(1-)?
The InChIKey is FUBPKUXPDCUQJO-UHFFFAOYSA-H. The full InChI is InChI=1S/C43H61O2P.C2H3N.Au.6FH.Sb/c1-25(2)34-17-35(26(3)4)39(36(18-34)27(5)6)40-37(44-7)9-10-38(45-8)41(40)46(42-19-28-11-29(20-42)13-30(12-28)21-42)43-22-31-14-32(23-43)16-33(15-31)24-43;1-2-3;;;;;;;;/h9-10,17-18,25-33H,11-16,19-24H2,1-8H3;1H3;;6*1H;/q;;;;;;;;;+5/p-6.
What are the key properties of acetonitrile;bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;gold;hexafluoroantimony(1-)?
acetonitrile;bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;gold;hexafluoroantimony(1-) has a molecular weight of 1114.70 g/mol, XLogP of 14.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;gold;hexafluoroantimony(1-) is sourced from PubChem (CID 117065352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).