CID 72736046

C29H39AuF6N3Sb — CID 72736046

IUPAC—
SMILESCC#N.CC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)C=C1.F[Sb-](F)(F)(F)(F)F.[Au+]
InChIInChI=1S/C27H36N2.C2H3N.Au.6FH.Sb/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-2-3;;;;;;;;/h9-16,18-21H,1-8H3;1H3;;6*1H;/q;;+1;;;;;;;+5/p-6
InChIKeyBRBXHQYPGUUQKO-UHFFFAOYSA-H
MW862.37 g/mol
LogP10.64
Rot. Bonds6

About CID 72736046

CID 72736046 (PubChem CID 72736046) has the molecular formula C29H39AuF6N3Sb and a molecular weight of 862.37 g/mol.

Molecular Properties

Compound NameCID 72736046
PubChem CID72736046
Molecular FormulaC29H39AuF6N3Sb
Molecular Weight862.37 g/mol
Exact Mass861.18
IUPAC Name—
SMILESCC#N.CC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)C=C1.F[Sb-](F)(F)(F)(F)F.[Au+]
InChIInChI=1S/C27H36N2.C2H3N.Au.6FH.Sb/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-2-3;;;;;;;;/h9-16,18-21H,1-8H3;1H3;;6*1H;/q;;+1;;;;;;;+5/p-6
InChIKeyBRBXHQYPGUUQKO-UHFFFAOYSA-H
XLogP10.64
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.37
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 72736046?
The IUPAC name of CID 72736046 (CID 72736046) is not available.
What is the SMILES notation for CID 72736046?
The canonical SMILES for CID 72736046 is CC#N.CC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)C=C1.F[Sb-](F)(F)(F)(F)F.[Au+].
What is the InChIKey of CID 72736046?
The InChIKey is BRBXHQYPGUUQKO-UHFFFAOYSA-H. The full InChI is InChI=1S/C27H36N2.C2H3N.Au.6FH.Sb/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-2-3;;;;;;;;/h9-16,18-21H,1-8H3;1H3;;6*1H;/q;;+1;;;;;;;+5/p-6.
What are the key properties of CID 72736046?
CID 72736046 has a molecular weight of 862.37 g/mol, XLogP of 10.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72736046 is sourced from PubChem (CID 72736046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).