CID 53304855

C40H48FeN6O2+2 — CID 53304855

IUPAC—
SMILESCOc1ccc(O)c(CNCCCN2CCN(CCCNc3nc4ccccc4n4cc(C)c([C]5[CH][CH][CH][CH]5)c34)CC2)c1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C35H43N6O2.C5H5.Fe/c1-26-25-41-31-12-6-5-11-30(31)38-35(34(41)33(26)27-9-3-4-10-27)37-16-8-18-40-21-19-39(20-22-40)17-7-15-36-24-28-23-29(43-2)13-14-32(28)42;1-2-4-5-3-1;/h3-6,9-14,23,25,36,42H,7-8,15-22,24H2,1-2H3,(H,37,38);1-5H;/q;;+2
InChIKeyAQRFDTSMYPKJJB-UHFFFAOYSA-N
MW700.71 g/mol
LogP5.88
Rot. Bonds13

About CID 53304855

CID 53304855 (PubChem CID 53304855) has the molecular formula C40H48FeN6O2+2 and a molecular weight of 700.71 g/mol.

Molecular Properties

Compound NameCID 53304855
PubChem CID53304855
Molecular FormulaC40H48FeN6O2+2
Molecular Weight700.71 g/mol
Exact Mass700.32
IUPAC Name—
SMILESCOc1ccc(O)c(CNCCCN2CCN(CCCNc3nc4ccccc4n4cc(C)c([C]5[CH][CH][CH][CH]5)c34)CC2)c1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C35H43N6O2.C5H5.Fe/c1-26-25-41-31-12-6-5-11-30(31)38-35(34(41)33(26)27-9-3-4-10-27)37-16-8-18-40-21-19-39(20-22-40)17-7-15-36-24-28-23-29(43-2)13-14-32(28)42;1-2-4-5-3-1;/h3-6,9-14,23,25,36,42H,7-8,15-22,24H2,1-2H3,(H,37,38);1-5H;/q;;+2
InChIKeyAQRFDTSMYPKJJB-UHFFFAOYSA-N
XLogP5.88
TPSA77.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.71
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 53304855?
The IUPAC name of CID 53304855 (CID 53304855) is not available.
What is the SMILES notation for CID 53304855?
The canonical SMILES for CID 53304855 is COc1ccc(O)c(CNCCCN2CCN(CCCNc3nc4ccccc4n4cc(C)c([C]5[CH][CH][CH][CH]5)c34)CC2)c1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 53304855?
The InChIKey is AQRFDTSMYPKJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N6O2.C5H5.Fe/c1-26-25-41-31-12-6-5-11-30(31)38-35(34(41)33(26)27-9-3-4-10-27)37-16-8-18-40-21-19-39(20-22-40)17-7-15-36-24-28-23-29(43-2)13-14-32(28)42;1-2-4-5-3-1;/h3-6,9-14,23,25,36,42H,7-8,15-22,24H2,1-2H3,(H,37,38);1-5H;/q;;+2.
What are the key properties of CID 53304855?
CID 53304855 has a molecular weight of 700.71 g/mol, XLogP of 5.88, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53304855 is sourced from PubChem (CID 53304855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).