CID 72947645

C28H37BFeO6+2 — CID 72947645

IUPAC—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](B2O[C@@H](C3COC4(CCCCC4)O3)[C@H](C3COC4(CCCCC4)O3)O2)[CH]1.[Fe+2]
InChIInChI=1S/C23H32BO6.C5H5.Fe/c1-5-11-22(12-6-1)25-15-18(27-22)20-21(30-24(29-20)17-9-3-4-10-17)19-16-26-23(28-19)13-7-2-8-14-23;1-2-4-5-3-1;/h3-4,9-10,18-21H,1-2,5-8,11-16H2;1-5H;/q;;+2/t18?,19?,20-,21-;;/m0../s1
InChIKeyHFXPAWONBOGLTB-WHNUISMOSA-N
MW536.26 g/mol
LogP4.37
Rot. Bonds3

About CID 72947645

CID 72947645 (PubChem CID 72947645) has the molecular formula C28H37BFeO6+2 and a molecular weight of 536.26 g/mol.

Molecular Properties

Compound NameCID 72947645
PubChem CID72947645
Molecular FormulaC28H37BFeO6+2
Molecular Weight536.26 g/mol
Exact Mass536.20
IUPAC Name—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](B2O[C@@H](C3COC4(CCCCC4)O3)[C@H](C3COC4(CCCCC4)O3)O2)[CH]1.[Fe+2]
InChIInChI=1S/C23H32BO6.C5H5.Fe/c1-5-11-22(12-6-1)25-15-18(27-22)20-21(30-24(29-20)17-9-3-4-10-17)19-16-26-23(28-19)13-7-2-8-14-23;1-2-4-5-3-1;/h3-4,9-10,18-21H,1-2,5-8,11-16H2;1-5H;/q;;+2/t18?,19?,20-,21-;;/m0../s1
InChIKeyHFXPAWONBOGLTB-WHNUISMOSA-N
XLogP4.37
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.26
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 72947645?
The IUPAC name of CID 72947645 (CID 72947645) is not available.
What is the SMILES notation for CID 72947645?
The canonical SMILES for CID 72947645 is [CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](B2O[C@@H](C3COC4(CCCCC4)O3)[C@H](C3COC4(CCCCC4)O3)O2)[CH]1.[Fe+2].
What is the InChIKey of CID 72947645?
The InChIKey is HFXPAWONBOGLTB-WHNUISMOSA-N. The full InChI is InChI=1S/C23H32BO6.C5H5.Fe/c1-5-11-22(12-6-1)25-15-18(27-22)20-21(30-24(29-20)17-9-3-4-10-17)19-16-26-23(28-19)13-7-2-8-14-23;1-2-4-5-3-1;/h3-4,9-10,18-21H,1-2,5-8,11-16H2;1-5H;/q;;+2/t18?,19?,20-,21-;;/m0../s1.
What are the key properties of CID 72947645?
CID 72947645 has a molecular weight of 536.26 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72947645 is sourced from PubChem (CID 72947645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).