1,2-di(propan-2-yl)-3-(2-propan-2-ylphenyl)benzene;gold(1+);chloride

C21H28AuCl — CID 90072599

IUPAC1,2-di(propan-2-yl)-3-(2-propan-2-ylphenyl)benzene;gold(1+);chloride
SMILESCC(C)c1ccccc1-c1cccc(C(C)C)c1C(C)C.[Au+].[Cl-]
InChIInChI=1S/C21H28.Au.ClH/c1-14(2)17-10-7-8-11-19(17)20-13-9-12-18(15(3)4)21(20)16(5)6;;/h7-16H,1-6H3;;1H/q;+1;/p-1
InChIKeyMOLLOPULVVRKDL-UHFFFAOYSA-M
MW512.88 g/mol
LogP3.73
Rot. Bonds4

About 1,2-di(propan-2-yl)-3-(2-propan-2-ylphenyl)benzene;gold(1+);chloride

1,2-di(propan-2-yl)-3-(2-propan-2-ylphenyl)benzene;gold(1+);chloride (PubChem CID 90072599) has the molecular formula C21H28AuCl and a molecular weight of 512.88 g/mol. Its IUPAC name is 1,2-di(propan-2-yl)-3-(2-propan-2-ylphenyl)benzene;gold(1+);chloride.

Molecular Properties

Compound Name1,2-di(propan-2-yl)-3-(2-propan-2-ylphenyl)benzene;gold(1+);chloride
PubChem CID90072599
Molecular FormulaC21H28AuCl
Molecular Weight512.88 g/mol
Exact Mass512.15
IUPAC Name1,2-di(propan-2-yl)-3-(2-propan-2-ylphenyl)benzene;gold(1+);chloride
SMILESCC(C)c1ccccc1-c1cccc(C(C)C)c1C(C)C.[Au+].[Cl-]
InChIInChI=1S/C21H28.Au.ClH/c1-14(2)17-10-7-8-11-19(17)20-13-9-12-18(15(3)4)21(20)16(5)6;;/h7-16H,1-6H3;;1H/q;+1;/p-1
InChIKeyMOLLOPULVVRKDL-UHFFFAOYSA-M
XLogP3.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.88
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2-di(propan-2-yl)-3-(2-propan-2-ylphenyl)benzene;gold(1+);chloride?
The IUPAC name of 1,2-di(propan-2-yl)-3-(2-propan-2-ylphenyl)benzene;gold(1+);chloride (CID 90072599) is 1,2-di(propan-2-yl)-3-(2-propan-2-ylphenyl)benzene;gold(1+);chloride.
What is the SMILES notation for 1,2-di(propan-2-yl)-3-(2-propan-2-ylphenyl)benzene;gold(1+);chloride?
The canonical SMILES for 1,2-di(propan-2-yl)-3-(2-propan-2-ylphenyl)benzene;gold(1+);chloride is CC(C)c1ccccc1-c1cccc(C(C)C)c1C(C)C.[Au+].[Cl-].
What is the InChIKey of 1,2-di(propan-2-yl)-3-(2-propan-2-ylphenyl)benzene;gold(1+);chloride?
The InChIKey is MOLLOPULVVRKDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28.Au.ClH/c1-14(2)17-10-7-8-11-19(17)20-13-9-12-18(15(3)4)21(20)16(5)6;;/h7-16H,1-6H3;;1H/q;+1;/p-1.
What are the key properties of 1,2-di(propan-2-yl)-3-(2-propan-2-ylphenyl)benzene;gold(1+);chloride?
1,2-di(propan-2-yl)-3-(2-propan-2-ylphenyl)benzene;gold(1+);chloride has a molecular weight of 512.88 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(propan-2-yl)-3-(2-propan-2-ylphenyl)benzene;gold(1+);chloride is sourced from PubChem (CID 90072599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).