1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;carbon monoxide;hydride;oxolane;ruthenium(2+);bis(triphenylphosphane)

C68H78N2O2P2Ru — CID 139115150

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;carbon monoxide;hydride;oxolane;ruthenium(2+);bis(triphenylphosphane)

1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;carbon monoxide;hydride;oxolane;ruthenium(2+);bis(triphenylphosphane) (PubChem CID 139115150) has the molecular formula C68H78N2O2P2Ru and a molecular weight of 1118.40 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;carbon monoxide;hydride;oxolane;ruthenium(2+);bis(triphenylphosphane).

Molecular Properties

• Compound Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;carbon monoxide;hydride;oxolane;ruthenium(2+);bis(triphenylphosphane)
• PubChem CID: 139115150
• Molecular Formula: C68H78N2O2P2Ru
• Molecular Weight: 1118.40 g/mol
• Exact Mass: 1118.46
• IUPAC Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;carbon monoxide;hydride;oxolane;ruthenium(2+);bis(triphenylphosphane)
• SMILES: C1CCOC1.CC(C)c1cccc(C(C)C)c1N1[C-]=[N+](c2c(C(C)C)cccc2C(C)C)CC1.[C-]#[O+].[H-].[H-].[Ru+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C27H38N2.2C18H15P.C4H8O.CO.Ru.2H/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;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;1-2;;;/h9-14,18-21H,15-16H2,1-8H3;2*1-15H;1-4H2;;;;/q;;;;;+2;2*-1
• InChIKey: XLCGRWOVDDZEHD-UHFFFAOYSA-N
• XLogP: 15.12
• TPSA: 35.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1118.40
LogP ≤ 5	15.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;carbon monoxide;hydride;oxolane;ruthenium(2+);bis(triphenylphosphane)?

The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;carbon monoxide;hydride;oxolane;ruthenium(2+);bis(triphenylphosphane) (CID 139115150) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;carbon monoxide;hydride;oxolane;ruthenium(2+);bis(triphenylphosphane).

What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;carbon monoxide;hydride;oxolane;ruthenium(2+);bis(triphenylphosphane)?

The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;carbon monoxide;hydride;oxolane;ruthenium(2+);bis(triphenylphosphane) is C1CCOC1.CC(C)c1cccc(C(C)C)c1N1[C-]=[N+](c2c(C(C)C)cccc2C(C)C)CC1.[C-]#[O+].[H-].[H-].[Ru+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;carbon monoxide;hydride;oxolane;ruthenium(2+);bis(triphenylphosphane)?

The InChIKey is XLCGRWOVDDZEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2.2C18H15P.C4H8O.CO.Ru.2H/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;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;1-2;;;/h9-14,18-21H,15-16H2,1-8H3;2*1-15H;1-4H2;;;;/q;;;;;+2;2*-1.

What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;carbon monoxide;hydride;oxolane;ruthenium(2+);bis(triphenylphosphane)?

1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;carbon monoxide;hydride;oxolane;ruthenium(2+);bis(triphenylphosphane) has a molecular weight of 1118.40 g/mol, XLogP of 15.12, 12 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]-4,5-dihydro-2H-imidazol-1-ium-2-ide;carbon monoxide;hydride;oxolane;ruthenium(2+);bis(triphenylphosphane) is sourced from PubChem (CID 139115150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).