CID 139241320

C₅₄H₅₂Cl₄N₅O₆P₃Ru₂ — CID 139241320

About CID 139241320

CID 139241320 (PubChem CID 139241320) has the molecular formula C₅₄H₅₂Cl₄N₅O₆P₃Ru₂ and a molecular weight of 1303.91 g/mol.

Molecular Properties

• Compound Name: CID 139241320
• PubChem CID: 139241320
• Molecular Formula: C₅₄H₅₂Cl₄N₅O₆P₃Ru₂
• Molecular Weight: 1303.91 g/mol
• Exact Mass: 1303.00
• IUPAC Name: —
• SMILES: Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cl[Ru]Cl.Cl[Ru]Cl.c1cncc(OP2(Oc3cccnc3)=NP3(=NP4(=N2)Oc2ccccc2-c2ccccc2O4)Oc2ccccc2-c2ccccc2O3)c1
• InChI: InChI=1S/C34H24N5O6P3.2C10H14.4ClH.2Ru/c1-5-17-31-27(13-1)28-14-2-6-18-32(28)43-47(42-31)37-46(40-25-11-9-21-35-23-25,41-26-12-10-22-36-24-26)38-48(39-47)44-33-19-7-3-15-29(33)30-16-4-8-20-34(30)45-48;2*1-8(2)10-6-4-9(3)5-7-10;;;;;;/h1-24H;2*4-8H,1-3H3;4*1H;;/q;;;;;;;2*+2/p-4
• InChIKey: DCJBWZBUPTVFJT-UHFFFAOYSA-J
• XLogP: 20.05
• TPSA: 118.24 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.91
LogP ≤ 5	20.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 139241320?

The IUPAC name of CID 139241320 (CID 139241320) is not available.

What is the SMILES notation for CID 139241320?

The canonical SMILES for CID 139241320 is Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cl[Ru]Cl.Cl[Ru]Cl.c1cncc(OP2(Oc3cccnc3)=NP3(=NP4(=N2)Oc2ccccc2-c2ccccc2O4)Oc2ccccc2-c2ccccc2O3)c1.

What is the InChIKey of CID 139241320?

The InChIKey is DCJBWZBUPTVFJT-UHFFFAOYSA-J. The full InChI is InChI=1S/C34H24N5O6P3.2C10H14.4ClH.2Ru/c1-5-17-31-27(13-1)28-14-2-6-18-32(28)43-47(42-31)37-46(40-25-11-9-21-35-23-25,41-26-12-10-22-36-24-26)38-48(39-47)44-33-19-7-3-15-29(33)30-16-4-8-20-34(30)45-48;2*1-8(2)10-6-4-9(3)5-7-10;;;;;;/h1-24H;2*4-8H,1-3H3;4*1H;;/q;;;;;;;2*+2/p-4.

What are the key properties of CID 139241320?

CID 139241320 has a molecular weight of 1303.91 g/mol, XLogP of 20.05, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 139241320 is sourced from PubChem (CID 139241320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139241320 — identifiers, structure, computed properties (public domain)

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