tris(acetonitrile);tris(benzylidene(dichloro)ruthenium);1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]-3-[(6S)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide

C98H136Cl6N9Ru3-3 — CID 160509335

About tris(acetonitrile);tris(benzylidene(dichloro)ruthenium);1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]-3-[(6S)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide

tris(acetonitrile);tris(benzylidene(dichloro)ruthenium);1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]-3-[(6S)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide (PubChem CID 160509335) has the molecular formula C98H136Cl6N9Ru3-3 and a molecular weight of 1956.16 g/mol. Its IUPAC name is tris(acetonitrile);tris(benzylidene(dichloro)ruthenium);1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]-3-[(6S)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide.

Molecular Properties

• Compound Name: tris(acetonitrile);tris(benzylidene(dichloro)ruthenium);1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]-3-[(6S)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide
• PubChem CID: 160509335
• Molecular Formula: C98H136Cl6N9Ru3-3
• Molecular Weight: 1956.16 g/mol
• Exact Mass: 1954.62
• IUPAC Name: tris(acetonitrile);tris(benzylidene(dichloro)ruthenium);1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]-3-[(6S)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide
• SMILES: CC#N.CC#N.CC#N.CC(C)C1=C(N2[CH-]N(C3=C(C(C)C)C=CC[C@@H]3C(C)C)CC2)[C@H](C(C)C)CC=C1.CC(C)C1=C(N2[CH-]N(C3=C(C(C)C)C=CC[C@@H]3C)CC2)[C@H](C)CC=C1.CC1=CC(C)=C(N2[CH-]N(C3=C(C)C=C(C)C[C@@H]3C)CC2)[C@H](C)C1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1
• InChI: InChI=1S/C27H43N2.C23H35N2.C21H31N2.3C7H6.3C2H3N.6ClH.3Ru/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;1-16(2)20-11-7-9-18(5)22(20)24-13-14-25(15-24)23-19(6)10-8-12-21(23)17(3)4;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;3*1-7-5-3-2-4-6-7;3*1-2-3;;;;;;;;;/h9-11,13,17-21,23,25H,12,14-16H2,1-8H3;7-8,11-12,15-19H,9-10,13-14H2,1-6H3;9,11,13,17,19H,7-8,10,12H2,1-6H3;3*1-6H;3*1H3;6*1H;;;/q3*-1;;;;;;;;;;;;;3*+2/p-6/t23-,25+;18-,19+;17-,19+
• InChIKey: MPIHFNKKWNDXLK-VJFDPXCNSA-H
• XLogP: 27.86
• TPSA: 90.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1956.16
LogP ≤ 5	27.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(acetonitrile);tris(benzylidene(dichloro)ruthenium);1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]-3-[(6S)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide?

The IUPAC name of tris(acetonitrile);tris(benzylidene(dichloro)ruthenium);1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]-3-[(6S)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide (CID 160509335) is tris(acetonitrile);tris(benzylidene(dichloro)ruthenium);1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]-3-[(6S)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide.

What is the SMILES notation for tris(acetonitrile);tris(benzylidene(dichloro)ruthenium);1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]-3-[(6S)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide?

The canonical SMILES for tris(acetonitrile);tris(benzylidene(dichloro)ruthenium);1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]-3-[(6S)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide is CC#N.CC#N.CC#N.CC(C)C1=C(N2[CH-]N(C3=C(C(C)C)C=CC[C@@H]3C(C)C)CC2)[C@H](C(C)C)CC=C1.CC(C)C1=C(N2[CH-]N(C3=C(C(C)C)C=CC[C@@H]3C)CC2)[C@H](C)CC=C1.CC1=CC(C)=C(N2[CH-]N(C3=C(C)C=C(C)C[C@@H]3C)CC2)[C@H](C)C1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.

What is the InChIKey of tris(acetonitrile);tris(benzylidene(dichloro)ruthenium);1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]-3-[(6S)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide?

The InChIKey is MPIHFNKKWNDXLK-VJFDPXCNSA-H. The full InChI is InChI=1S/C27H43N2.C23H35N2.C21H31N2.3C7H6.3C2H3N.6ClH.3Ru/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;1-16(2)20-11-7-9-18(5)22(20)24-13-14-25(15-24)23-19(6)10-8-12-21(23)17(3)4;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;3*1-7-5-3-2-4-6-7;3*1-2-3;;;;;;;;;/h9-11,13,17-21,23,25H,12,14-16H2,1-8H3;7-8,11-12,15-19H,9-10,13-14H2,1-6H3;9,11,13,17,19H,7-8,10,12H2,1-6H3;3*1-6H;3*1H3;6*1H;;;/q3*-1;;;;;;;;;;;;;3*+2/p-6/t23-,25+;18-,19+;17-,19+;;;;;;;;;;;;;;;.

What are the key properties of tris(acetonitrile);tris(benzylidene(dichloro)ruthenium);1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]-3-[(6S)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide?

tris(acetonitrile);tris(benzylidene(dichloro)ruthenium);1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]-3-[(6S)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide has a molecular weight of 1956.16 g/mol, XLogP of 27.86, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tris(acetonitrile);tris(benzylidene(dichloro)ruthenium);1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]-3-[(6S)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide is sourced from PubChem (CID 160509335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).