benzylidene-dichloro-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-ylidene]ruthenium

C31H38Cl2N2Ru — CID 11297506

About benzylidene-dichloro-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-ylidene]ruthenium

benzylidene-dichloro-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-ylidene]ruthenium (PubChem CID 11297506) has the molecular formula C31H38Cl2N2Ru and a molecular weight of 610.64 g/mol. Its IUPAC name is benzylidene-dichloro-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-ylidene]ruthenium.

Molecular Properties

• Compound Name: benzylidene-dichloro-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-ylidene]ruthenium
• PubChem CID: 11297506
• Molecular Formula: C31H38Cl2N2Ru
• Molecular Weight: 610.64 g/mol
• Exact Mass: 610.15
• IUPAC Name: benzylidene-dichloro-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-ylidene]ruthenium
• SMILES: Cc1cc(C)c(N2CC(C)(C)CN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=Cc2ccccc2)c(C)c1
• InChI: InChI=1S/C24H32N2.C7H6.2ClH.Ru/c1-16-9-18(3)22(19(4)10-16)25-13-24(7,8)14-26(15-25)23-20(5)11-17(2)12-21(23)6;1-7-5-3-2-4-6-7;;;/h9-12H,13-14H2,1-8H3;1-6H;2*1H;/q;;;;+2/p-2
• InChIKey: FAKJLQXLFUCZCL-UHFFFAOYSA-L
• XLogP: 8.29
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.64
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of benzylidene-dichloro-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-ylidene]ruthenium?

The IUPAC name of benzylidene-dichloro-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-ylidene]ruthenium (CID 11297506) is benzylidene-dichloro-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-ylidene]ruthenium.

What is the SMILES notation for benzylidene-dichloro-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-ylidene]ruthenium?

The canonical SMILES for benzylidene-dichloro-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-ylidene]ruthenium is Cc1cc(C)c(N2CC(C)(C)CN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=Cc2ccccc2)c(C)c1.

What is the InChIKey of benzylidene-dichloro-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-ylidene]ruthenium?

The InChIKey is FAKJLQXLFUCZCL-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H32N2.C7H6.2ClH.Ru/c1-16-9-18(3)22(19(4)10-16)25-13-24(7,8)14-26(15-25)23-20(5)11-17(2)12-21(23)6;1-7-5-3-2-4-6-7;;;/h9-12H,13-14H2,1-8H3;1-6H;2*1H;/q;;;;+2/p-2.

What are the key properties of benzylidene-dichloro-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-ylidene]ruthenium?

benzylidene-dichloro-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-ylidene]ruthenium has a molecular weight of 610.64 g/mol, XLogP of 8.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for benzylidene-dichloro-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-ylidene]ruthenium is sourced from PubChem (CID 11297506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).