tris(4-methylbenzenethiol);bis(4-phenylbutyl (E)-3-(4-methoxyphenyl)prop-2-enoate);bis(ruthenium(3+))

C61H68O6Ru2S3+6 — CID 56653664

About tris(4-methylbenzenethiol);bis(4-phenylbutyl (E)-3-(4-methoxyphenyl)prop-2-enoate);bis(ruthenium(3+))

tris(4-methylbenzenethiol);bis(4-phenylbutyl (E)-3-(4-methoxyphenyl)prop-2-enoate);bis(ruthenium(3+)) (PubChem CID 56653664) has the molecular formula C61H68O6Ru2S3+6 and a molecular weight of 1195.55 g/mol. Its IUPAC name is tris(4-methylbenzenethiol);bis(4-phenylbutyl (E)-3-(4-methoxyphenyl)prop-2-enoate);bis(ruthenium(3+)).

Molecular Properties

• Compound Name: tris(4-methylbenzenethiol);bis(4-phenylbutyl (E)-3-(4-methoxyphenyl)prop-2-enoate);bis(ruthenium(3+))
• PubChem CID: 56653664
• Molecular Formula: C61H68O6Ru2S3+6
• Molecular Weight: 1195.55 g/mol
• Exact Mass: 1196.22
• IUPAC Name: tris(4-methylbenzenethiol);bis(4-phenylbutyl (E)-3-(4-methoxyphenyl)prop-2-enoate);bis(ruthenium(3+))
• SMILES: COc1ccc(/C=C/C(=O)OCCCCc2ccccc2)cc1.COc1ccc(/C=C/C(=O)OCCCCc2ccccc2)cc1.Cc1ccc(S)cc1.Cc1ccc(S)cc1.Cc1ccc(S)cc1.[Ru+3].[Ru+3]
• InChI: InChI=1S/2C20H22O3.3C7H8S.2Ru/c2*1-22-19-13-10-18(11-14-19)12-15-20(21)23-16-6-5-9-17-7-3-2-4-8-17;3*1-6-2-4-7(8)5-3-6;;/h2*2-4,7-8,10-15H,5-6,9,16H2,1H3;3*2-5,8H,1H3;;/q;;;;;2*+3/b2*15-12+
• InChIKey: MGBXJFCDYYLMAJ-FQZAIQALSA-N
• XLogP: 15.40
• TPSA: 71.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1195.55
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(4-methylbenzenethiol);bis(4-phenylbutyl (E)-3-(4-methoxyphenyl)prop-2-enoate);bis(ruthenium(3+))?

The IUPAC name of tris(4-methylbenzenethiol);bis(4-phenylbutyl (E)-3-(4-methoxyphenyl)prop-2-enoate);bis(ruthenium(3+)) (CID 56653664) is tris(4-methylbenzenethiol);bis(4-phenylbutyl (E)-3-(4-methoxyphenyl)prop-2-enoate);bis(ruthenium(3+)).

What is the SMILES notation for tris(4-methylbenzenethiol);bis(4-phenylbutyl (E)-3-(4-methoxyphenyl)prop-2-enoate);bis(ruthenium(3+))?

The canonical SMILES for tris(4-methylbenzenethiol);bis(4-phenylbutyl (E)-3-(4-methoxyphenyl)prop-2-enoate);bis(ruthenium(3+)) is COc1ccc(/C=C/C(=O)OCCCCc2ccccc2)cc1.COc1ccc(/C=C/C(=O)OCCCCc2ccccc2)cc1.Cc1ccc(S)cc1.Cc1ccc(S)cc1.Cc1ccc(S)cc1.[Ru+3].[Ru+3].

What is the InChIKey of tris(4-methylbenzenethiol);bis(4-phenylbutyl (E)-3-(4-methoxyphenyl)prop-2-enoate);bis(ruthenium(3+))?

The InChIKey is MGBXJFCDYYLMAJ-FQZAIQALSA-N. The full InChI is InChI=1S/2C20H22O3.3C7H8S.2Ru/c2*1-22-19-13-10-18(11-14-19)12-15-20(21)23-16-6-5-9-17-7-3-2-4-8-17;3*1-6-2-4-7(8)5-3-6;;/h2*2-4,7-8,10-15H,5-6,9,16H2,1H3;3*2-5,8H,1H3;;/q;;;;;2*+3/b2*15-12+;;;;;.

What are the key properties of tris(4-methylbenzenethiol);bis(4-phenylbutyl (E)-3-(4-methoxyphenyl)prop-2-enoate);bis(ruthenium(3+))?

tris(4-methylbenzenethiol);bis(4-phenylbutyl (E)-3-(4-methoxyphenyl)prop-2-enoate);bis(ruthenium(3+)) has a molecular weight of 1195.55 g/mol, XLogP of 15.40, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tris(4-methylbenzenethiol);bis(4-phenylbutyl (E)-3-(4-methoxyphenyl)prop-2-enoate);bis(ruthenium(3+)) is sourced from PubChem (CID 56653664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).