1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;bis(trifluoromethylsulfonyl)azanide;gold

C29H37AuF6N3O4S2-2 — CID 138962334

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;bis(trifluoromethylsulfonyl)azanide;gold
SMILESCC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)[CH-]1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Au]
InChIInChI=1S/C27H37N2.C2F6NO4S2.Au/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;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/h9-21H,1-8H3;;/q2*-1;
InChIKeySRNIVRFMRMHJTC-UHFFFAOYSA-N
MW866.72 g/mol
LogP9.15
Rot. Bonds8

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;bis(trifluoromethylsulfonyl)azanide;gold

1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;bis(trifluoromethylsulfonyl)azanide;gold (PubChem CID 138962334) has the molecular formula C29H37AuF6N3O4S2-2 and a molecular weight of 866.72 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;bis(trifluoromethylsulfonyl)azanide;gold.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;bis(trifluoromethylsulfonyl)azanide;gold
PubChem CID138962334
Molecular FormulaC29H37AuF6N3O4S2-2
Molecular Weight866.72 g/mol
Exact Mass866.18
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;bis(trifluoromethylsulfonyl)azanide;gold
SMILESCC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)[CH-]1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Au]
InChIInChI=1S/C27H37N2.C2F6NO4S2.Au/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;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/h9-21H,1-8H3;;/q2*-1;
InChIKeySRNIVRFMRMHJTC-UHFFFAOYSA-N
XLogP9.15
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.72
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;bis(trifluoromethylsulfonyl)azanide;gold?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;bis(trifluoromethylsulfonyl)azanide;gold (CID 138962334) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;bis(trifluoromethylsulfonyl)azanide;gold.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;bis(trifluoromethylsulfonyl)azanide;gold?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;bis(trifluoromethylsulfonyl)azanide;gold is CC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)[CH-]1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Au].
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;bis(trifluoromethylsulfonyl)azanide;gold?
The InChIKey is SRNIVRFMRMHJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N2.C2F6NO4S2.Au/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;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/h9-21H,1-8H3;;/q2*-1;.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;bis(trifluoromethylsulfonyl)azanide;gold?
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;bis(trifluoromethylsulfonyl)azanide;gold has a molecular weight of 866.72 g/mol, XLogP of 9.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;bis(trifluoromethylsulfonyl)azanide;gold is sourced from PubChem (CID 138962334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).