1,3-bis(3,5-ditert-butylphenyl)-2H-imidazole;dichloro-[(3-phenyl-2-propan-2-yloxyphenyl)methylidene]ruthenium

C47H62Cl2N2ORu — CID 22833747

About 1,3-bis(3,5-ditert-butylphenyl)-2H-imidazole;dichloro-[(3-phenyl-2-propan-2-yloxyphenyl)methylidene]ruthenium

1,3-bis(3,5-ditert-butylphenyl)-2H-imidazole;dichloro-[(3-phenyl-2-propan-2-yloxyphenyl)methylidene]ruthenium (PubChem CID 22833747) has the molecular formula C47H62Cl2N2ORu and a molecular weight of 843.00 g/mol. Its IUPAC name is 1,3-bis(3,5-ditert-butylphenyl)-2H-imidazole;dichloro-[(3-phenyl-2-propan-2-yloxyphenyl)methylidene]ruthenium.

Molecular Properties

• Compound Name: 1,3-bis(3,5-ditert-butylphenyl)-2H-imidazole;dichloro-[(3-phenyl-2-propan-2-yloxyphenyl)methylidene]ruthenium
• PubChem CID: 22833747
• Molecular Formula: C47H62Cl2N2ORu
• Molecular Weight: 843.00 g/mol
• Exact Mass: 842.33
• IUPAC Name: 1,3-bis(3,5-ditert-butylphenyl)-2H-imidazole;dichloro-[(3-phenyl-2-propan-2-yloxyphenyl)methylidene]ruthenium
• SMILES: CC(C)(C)c1cc(N2C=CN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C2)cc(C(C)(C)C)c1.CC(C)Oc1c(C=[Ru](Cl)Cl)cccc1-c1ccccc1
• InChI: InChI=1S/C31H46N2.C16H16O.2ClH.Ru/c1-28(2,3)22-15-23(29(4,5)6)18-26(17-22)32-13-14-33(21-32)27-19-24(30(7,8)9)16-25(20-27)31(10,11)12;1-12(2)17-16-13(3)8-7-11-15(16)14-9-5-4-6-10-14;;;/h13-20H,21H2,1-12H3;3-12H,1-2H3;2*1H;/q;;;;+2/p-2
• InChIKey: WGJKIRGJWWDGMX-UHFFFAOYSA-L
• XLogP: 13.85
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.00
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,5-ditert-butylphenyl)-2H-imidazole;dichloro-[(3-phenyl-2-propan-2-yloxyphenyl)methylidene]ruthenium?

The IUPAC name of 1,3-bis(3,5-ditert-butylphenyl)-2H-imidazole;dichloro-[(3-phenyl-2-propan-2-yloxyphenyl)methylidene]ruthenium (CID 22833747) is 1,3-bis(3,5-ditert-butylphenyl)-2H-imidazole;dichloro-[(3-phenyl-2-propan-2-yloxyphenyl)methylidene]ruthenium.

What is the SMILES notation for 1,3-bis(3,5-ditert-butylphenyl)-2H-imidazole;dichloro-[(3-phenyl-2-propan-2-yloxyphenyl)methylidene]ruthenium?

The canonical SMILES for 1,3-bis(3,5-ditert-butylphenyl)-2H-imidazole;dichloro-[(3-phenyl-2-propan-2-yloxyphenyl)methylidene]ruthenium is CC(C)(C)c1cc(N2C=CN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C2)cc(C(C)(C)C)c1.CC(C)Oc1c(C=[Ru](Cl)Cl)cccc1-c1ccccc1.

What is the InChIKey of 1,3-bis(3,5-ditert-butylphenyl)-2H-imidazole;dichloro-[(3-phenyl-2-propan-2-yloxyphenyl)methylidene]ruthenium?

The InChIKey is WGJKIRGJWWDGMX-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H46N2.C16H16O.2ClH.Ru/c1-28(2,3)22-15-23(29(4,5)6)18-26(17-22)32-13-14-33(21-32)27-19-24(30(7,8)9)16-25(20-27)31(10,11)12;1-12(2)17-16-13(3)8-7-11-15(16)14-9-5-4-6-10-14;;;/h13-20H,21H2,1-12H3;3-12H,1-2H3;2*1H;/q;;;;+2/p-2.

What are the key properties of 1,3-bis(3,5-ditert-butylphenyl)-2H-imidazole;dichloro-[(3-phenyl-2-propan-2-yloxyphenyl)methylidene]ruthenium?

1,3-bis(3,5-ditert-butylphenyl)-2H-imidazole;dichloro-[(3-phenyl-2-propan-2-yloxyphenyl)methylidene]ruthenium has a molecular weight of 843.00 g/mol, XLogP of 13.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(3,5-ditert-butylphenyl)-2H-imidazole;dichloro-[(3-phenyl-2-propan-2-yloxyphenyl)methylidene]ruthenium is sourced from PubChem (CID 22833747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).