[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chlorogold

C27H36AuClN2 — CID 53338759

IUPAC[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chlorogold
SMILESCC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Au]Cl
InChIInChI=1S/C27H36N2.Au.ClH/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;;/h9-16,18-21H,1-8H3;;1H/q;+1;/p-1
InChIKeyCNJQLSINQGKZAW-UHFFFAOYSA-M
MW621.02 g/mol
LogP8.53
Rot. Bonds6

About [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chlorogold

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chlorogold (PubChem CID 53338759) has the molecular formula C27H36AuClN2 and a molecular weight of 621.02 g/mol. Its IUPAC name is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chlorogold.

Molecular Properties

Compound Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chlorogold
PubChem CID53338759
Molecular FormulaC27H36AuClN2
Molecular Weight621.02 g/mol
Exact Mass620.22
IUPAC Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chlorogold
SMILESCC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Au]Cl
InChIInChI=1S/C27H36N2.Au.ClH/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;;/h9-16,18-21H,1-8H3;;1H/q;+1;/p-1
InChIKeyCNJQLSINQGKZAW-UHFFFAOYSA-M
XLogP8.53
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.02
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chlorogold?
The IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chlorogold (CID 53338759) is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chlorogold.
What is the SMILES notation for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chlorogold?
The canonical SMILES for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chlorogold is CC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Au]Cl.
What is the InChIKey of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chlorogold?
The InChIKey is CNJQLSINQGKZAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H36N2.Au.ClH/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;;/h9-16,18-21H,1-8H3;;1H/q;+1;/p-1.
What are the key properties of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chlorogold?
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chlorogold has a molecular weight of 621.02 g/mol, XLogP of 8.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chlorogold is sourced from PubChem (CID 53338759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).