CID 11665272

C56H64Cl2Fe2N2P2Ru+4 — CID 11665272

IUPAC—
SMILESCc1cc(C)cc(P([C]2[CH][CH][CH][C]2[C@@H](C)N)c2cc(C)cc(C)c2)c1.Cc1cc(C)cc(P([C]2[CH][CH][CH][C]2[C@@H](C)N)c2cc(C)cc(C)c2)c1.Cl[Ru]Cl.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+2]
InChIInChI=1S/2C23H27NP.2C5H5.2ClH.2Fe.Ru/c2*1-15-9-16(2)12-20(11-15)25(21-13-17(3)10-18(4)14-21)23-8-6-7-22(23)19(5)24;2*1-2-4-5-3-1;;;;;/h2*6-14,19H,24H2,1-5H3;2*1-5H;2*1H;;;/q;;;;;;3*+2/p-2/t2*19-;;;;;;;/m11......./s1
InChIKeyKUTDOINJFZTCQC-GHLVSQCZSA-L
MW1110.76 g/mol
LogP12.28
Rot. Bonds8

About CID 11665272

CID 11665272 (PubChem CID 11665272) has the molecular formula C56H64Cl2Fe2N2P2Ru+4 and a molecular weight of 1110.76 g/mol.

Molecular Properties

Compound NameCID 11665272
PubChem CID11665272
Molecular FormulaC56H64Cl2Fe2N2P2Ru+4
Molecular Weight1110.76 g/mol
Exact Mass1110.16
IUPAC Name—
SMILESCc1cc(C)cc(P([C]2[CH][CH][CH][C]2[C@@H](C)N)c2cc(C)cc(C)c2)c1.Cc1cc(C)cc(P([C]2[CH][CH][CH][C]2[C@@H](C)N)c2cc(C)cc(C)c2)c1.Cl[Ru]Cl.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+2]
InChIInChI=1S/2C23H27NP.2C5H5.2ClH.2Fe.Ru/c2*1-15-9-16(2)12-20(11-15)25(21-13-17(3)10-18(4)14-21)23-8-6-7-22(23)19(5)24;2*1-2-4-5-3-1;;;;;/h2*6-14,19H,24H2,1-5H3;2*1-5H;2*1H;;;/q;;;;;;3*+2/p-2/t2*19-;;;;;;;/m11......./s1
InChIKeyKUTDOINJFZTCQC-GHLVSQCZSA-L
XLogP12.28
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001110.76
LogP ≤ 512.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 11665272?
The IUPAC name of CID 11665272 (CID 11665272) is not available.
What is the SMILES notation for CID 11665272?
The canonical SMILES for CID 11665272 is Cc1cc(C)cc(P([C]2[CH][CH][CH][C]2[C@@H](C)N)c2cc(C)cc(C)c2)c1.Cc1cc(C)cc(P([C]2[CH][CH][CH][C]2[C@@H](C)N)c2cc(C)cc(C)c2)c1.Cl[Ru]Cl.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+2].
What is the InChIKey of CID 11665272?
The InChIKey is KUTDOINJFZTCQC-GHLVSQCZSA-L. The full InChI is InChI=1S/2C23H27NP.2C5H5.2ClH.2Fe.Ru/c2*1-15-9-16(2)12-20(11-15)25(21-13-17(3)10-18(4)14-21)23-8-6-7-22(23)19(5)24;2*1-2-4-5-3-1;;;;;/h2*6-14,19H,24H2,1-5H3;2*1-5H;2*1H;;;/q;;;;;;3*+2/p-2/t2*19-;;;;;;;/m11......./s1.
What are the key properties of CID 11665272?
CID 11665272 has a molecular weight of 1110.76 g/mol, XLogP of 12.28, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11665272 is sourced from PubChem (CID 11665272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).