CID 11506321

C55H46Cl2F4FeNP3Ru+2 — CID 11506321

IUPAC—
SMILESC[C@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)N(C)P(c1ccc(F)c(F)c1)c1ccc(F)c(F)c1.Cl[Ru]Cl.[CH]1[CH][CH][CH][CH]1.[Fe+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H26F4NP2.C18H15P.C5H5.2ClH.Fe.Ru/c1-22(27-14-9-15-32(27)38(23-10-5-3-6-11-23)24-12-7-4-8-13-24)37(2)39(25-16-18-28(33)30(35)20-25)26-17-19-29(34)31(36)21-26;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;;;;/h3-22H,1-2H3;1-15H;1-5H;2*1H;;/q;;;;;2*+2/p-2/t22-;;;;;;/m1....../s1
InChIKeyCMHVVIPUGKKURB-JIWWJGCYSA-L
MW1117.71 g/mol
LogP12.62
Rot. Bonds11

About CID 11506321

CID 11506321 (PubChem CID 11506321) has the molecular formula C55H46Cl2F4FeNP3Ru+2 and a molecular weight of 1117.71 g/mol.

Molecular Properties

Compound NameCID 11506321
PubChem CID11506321
Molecular FormulaC55H46Cl2F4FeNP3Ru+2
Molecular Weight1117.71 g/mol
Exact Mass1117.05
IUPAC Name—
SMILESC[C@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)N(C)P(c1ccc(F)c(F)c1)c1ccc(F)c(F)c1.Cl[Ru]Cl.[CH]1[CH][CH][CH][CH]1.[Fe+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H26F4NP2.C18H15P.C5H5.2ClH.Fe.Ru/c1-22(27-14-9-15-32(27)38(23-10-5-3-6-11-23)24-12-7-4-8-13-24)37(2)39(25-16-18-28(33)30(35)20-25)26-17-19-29(34)31(36)21-26;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;;;;/h3-22H,1-2H3;1-15H;1-5H;2*1H;;/q;;;;;2*+2/p-2/t22-;;;;;;/m1....../s1
InChIKeyCMHVVIPUGKKURB-JIWWJGCYSA-L
XLogP12.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.71
LogP ≤ 512.62
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 11506321?
The IUPAC name of CID 11506321 (CID 11506321) is not available.
What is the SMILES notation for CID 11506321?
The canonical SMILES for CID 11506321 is C[C@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)N(C)P(c1ccc(F)c(F)c1)c1ccc(F)c(F)c1.Cl[Ru]Cl.[CH]1[CH][CH][CH][CH]1.[Fe+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 11506321?
The InChIKey is CMHVVIPUGKKURB-JIWWJGCYSA-L. The full InChI is InChI=1S/C32H26F4NP2.C18H15P.C5H5.2ClH.Fe.Ru/c1-22(27-14-9-15-32(27)38(23-10-5-3-6-11-23)24-12-7-4-8-13-24)37(2)39(25-16-18-28(33)30(35)20-25)26-17-19-29(34)31(36)21-26;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;;;;/h3-22H,1-2H3;1-15H;1-5H;2*1H;;/q;;;;;2*+2/p-2/t22-;;;;;;/m1....../s1.
What are the key properties of CID 11506321?
CID 11506321 has a molecular weight of 1117.71 g/mol, XLogP of 12.62, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11506321 is sourced from PubChem (CID 11506321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).