CID 139241320

C54H52Cl4N5O6P3Ru2 — CID 139241320

IUPAC—
SMILESCc1ccc(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
InChIInChI=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
InChIKeyDCJBWZBUPTVFJT-UHFFFAOYSA-J
MW1303.91 g/mol
LogP20.05
Rot. Bonds6

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 NameCID 139241320
PubChem CID139241320
Molecular FormulaC54H52Cl4N5O6P3Ru2
Molecular Weight1303.91 g/mol
Exact Mass1303.00
IUPAC Name—
SMILESCc1ccc(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
InChIInChI=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
InChIKeyDCJBWZBUPTVFJT-UHFFFAOYSA-J
XLogP20.05
TPSA118.24 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.91
LogP ≤ 520.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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).