CID 11788031

C56H52Cl2FeNP3Ru+2 — CID 11788031

IUPAC—
SMILESCCN([C@@H](C)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Cl-].[Cl-].[Fe+2].[Ru+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H32NP2.C18H15P.C5H5.2ClH.Fe.Ru/c1-3-34(36(30-21-12-6-13-22-30)31-23-14-7-15-24-31)27(2)32-25-16-26-33(32)35(28-17-8-4-9-18-28)29-19-10-5-11-20-29;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;;;;/h4-27H,3H2,1-2H3;1-15H;1-5H;2*1H;;/q;;;;;2*+2/p-2/t27-;;;;;;/m0....../s1
InChIKeyDQTRYUTVBAULDS-OMFAMIKHSA-L
MW1059.78 g/mol
LogP5.08
Rot. Bonds12

About CID 11788031

CID 11788031 (PubChem CID 11788031) has the molecular formula C56H52Cl2FeNP3Ru+2 and a molecular weight of 1059.78 g/mol.

Molecular Properties

Compound NameCID 11788031
PubChem CID11788031
Molecular FormulaC56H52Cl2FeNP3Ru+2
Molecular Weight1059.78 g/mol
Exact Mass1059.11
IUPAC Name—
SMILESCCN([C@@H](C)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Cl-].[Cl-].[Fe+2].[Ru+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H32NP2.C18H15P.C5H5.2ClH.Fe.Ru/c1-3-34(36(30-21-12-6-13-22-30)31-23-14-7-15-24-31)27(2)32-25-16-26-33(32)35(28-17-8-4-9-18-28)29-19-10-5-11-20-29;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;;;;/h4-27H,3H2,1-2H3;1-15H;1-5H;2*1H;;/q;;;;;2*+2/p-2/t27-;;;;;;/m0....../s1
InChIKeyDQTRYUTVBAULDS-OMFAMIKHSA-L
XLogP5.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.78
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11788031?
The IUPAC name of CID 11788031 (CID 11788031) is not available.
What is the SMILES notation for CID 11788031?
The canonical SMILES for CID 11788031 is CCN([C@@H](C)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Cl-].[Cl-].[Fe+2].[Ru+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 11788031?
The InChIKey is DQTRYUTVBAULDS-OMFAMIKHSA-L. The full InChI is InChI=1S/C33H32NP2.C18H15P.C5H5.2ClH.Fe.Ru/c1-3-34(36(30-21-12-6-13-22-30)31-23-14-7-15-24-31)27(2)32-25-16-26-33(32)35(28-17-8-4-9-18-28)29-19-10-5-11-20-29;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;;;;/h4-27H,3H2,1-2H3;1-15H;1-5H;2*1H;;/q;;;;;2*+2/p-2/t27-;;;;;;/m0....../s1.
What are the key properties of CID 11788031?
CID 11788031 has a molecular weight of 1059.78 g/mol, XLogP of 5.08, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11788031 is sourced from PubChem (CID 11788031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).