bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide);bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium;dichloro-[[4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-1-ium-8-yl]methylidene]ruthenium;bis(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium)

C146H186Cl8F5N9O6Ru4 — CID 158180005

About bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide);bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium;dichloro-[[4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-1-ium-8-yl]methylidene]ruthenium;bis(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium)

bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide);bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium;dichloro-[[4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-1-ium-8-yl]methylidene]ruthenium;bis(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium) (PubChem CID 158180005) has the molecular formula C146H186Cl8F5N9O6Ru4 and a molecular weight of 2946.04 g/mol. Its IUPAC name is bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide);bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium;dichloro-[[4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-1-ium-8-yl]methylidene]ruthenium;bis(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium).

Molecular Properties

• Compound Name: bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide);bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium;dichloro-[[4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-1-ium-8-yl]methylidene]ruthenium;bis(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium)
• PubChem CID: 158180005
• Molecular Formula: C146H186Cl8F5N9O6Ru4
• Molecular Weight: 2946.04 g/mol
• Exact Mass: 2943.81
• IUPAC Name: bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide);bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium;dichloro-[[4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-1-ium-8-yl]methylidene]ruthenium;bis(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium)
• SMILES: CC(=O)C(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.CC(C)C1CN(C(=O)c2c(F)c(F)c(F)c(F)c2F)c2cccc(C=[Ru](Cl)Cl)c2[OH+]1.CC(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.CC(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[CH-]N(c2c(C(C)C)cccc2C(C)C)CC1.CC(C)c1cccc(C(C)C)c1N1[CH-]N(c2c(C(C)C)cccc2C(C)C)CC1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1
• InChI: InChI=1S/2C27H39N2.2C21H27N2.C19H14F5NO2.C11H12O2.2C10H12O.8ClH.4Ru/c2*1-18(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;2*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-8(2)11-7-25(10-6-4-5-9(3)18(10)27-11)19(26)12-13(20)15(22)17(24)16(23)14(12)21;1-8-6-4-5-7-11(8)13-10(3)9(2)12;2*1-8(2)11-10-7-5-4-6-9(10)3;;;;;;;;;;;;/h2*9-14,17-21H,15-16H2,1-8H3;2*9-13H,7-8H2,1-6H3;3-6,8,11H,7H2,1-2H3;1,4-7,10H,2-3H3;2*3-8H,1-2H3;8*1H;;;;/q4*-1;;;;;;;;;;;;;4*+2/p-4
• InChIKey: WYUHHBHMZKXTEF-UHFFFAOYSA-J
• XLogP: 40.41
• TPSA: 114.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2946.04
LogP ≤ 5	40.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide);bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium;dichloro-[[4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-1-ium-8-yl]methylidene]ruthenium;bis(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium)?

The IUPAC name of bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide);bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium;dichloro-[[4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-1-ium-8-yl]methylidene]ruthenium;bis(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium) (CID 158180005) is bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide);bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium;dichloro-[[4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-1-ium-8-yl]methylidene]ruthenium;bis(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium).

What is the SMILES notation for bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide);bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium;dichloro-[[4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-1-ium-8-yl]methylidene]ruthenium;bis(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium)?

The canonical SMILES for bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide);bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium;dichloro-[[4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-1-ium-8-yl]methylidene]ruthenium;bis(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium) is CC(=O)C(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.CC(C)C1CN(C(=O)c2c(F)c(F)c(F)c(F)c2F)c2cccc(C=[Ru](Cl)Cl)c2[OH+]1.CC(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.CC(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[CH-]N(c2c(C(C)C)cccc2C(C)C)CC1.CC(C)c1cccc(C(C)C)c1N1[CH-]N(c2c(C(C)C)cccc2C(C)C)CC1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.

What is the InChIKey of bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide);bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium;dichloro-[[4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-1-ium-8-yl]methylidene]ruthenium;bis(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium)?

The InChIKey is WYUHHBHMZKXTEF-UHFFFAOYSA-J. The full InChI is InChI=1S/2C27H39N2.2C21H27N2.C19H14F5NO2.C11H12O2.2C10H12O.8ClH.4Ru/c2*1-18(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;2*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-8(2)11-7-25(10-6-4-5-9(3)18(10)27-11)19(26)12-13(20)15(22)17(24)16(23)14(12)21;1-8-6-4-5-7-11(8)13-10(3)9(2)12;2*1-8(2)11-10-7-5-4-6-9(10)3;;;;;;;;;;;;/h2*9-14,17-21H,15-16H2,1-8H3;2*9-13H,7-8H2,1-6H3;3-6,8,11H,7H2,1-2H3;1,4-7,10H,2-3H3;2*3-8H,1-2H3;8*1H;;;;/q4*-1;;;;;;;;;;;;;4*+2/p-4.

What are the key properties of bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide);bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium;dichloro-[[4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-1-ium-8-yl]methylidene]ruthenium;bis(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium)?

bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide);bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium;dichloro-[[4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-1-ium-8-yl]methylidene]ruthenium;bis(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium) has a molecular weight of 2946.04 g/mol, XLogP of 40.41, 29 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide);bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium;dichloro-[[4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-1-ium-8-yl]methylidene]ruthenium;bis(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium) is sourced from PubChem (CID 158180005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).