CID 162227805

C40H60B2N4O2 — CID 162227805

IUPAC—
SMILES[B]=NCCCC(C)(CCCN=[B])c1cc(C)c(O)c(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(CCCC)CCCC)cc(C)c2O)c1
InChIInChI=1S/C40H60B2N4O2/c1-7-9-17-39(5,18-10-8-2)33-23-29(3)37(47)31(25-33)27-43-35-15-11-12-16-36(35)44-28-32-26-34(24-30(4)38(32)48)40(6,19-13-21-45-41)20-14-22-46-42/h23-28,35-36,47-48H,7-22H2,1-6H3/b43-27+,44-28+/t35-,36-/m1/s1
InChIKeyHHQIJRZQBXXGDK-QOKANSKSSA-N
MW650.57 g/mol
LogP9.72
Rot. Bonds20

About CID 162227805

CID 162227805 (PubChem CID 162227805) has the molecular formula C40H60B2N4O2 and a molecular weight of 650.57 g/mol.

Molecular Properties

Compound NameCID 162227805
PubChem CID162227805
Molecular FormulaC40H60B2N4O2
Molecular Weight650.57 g/mol
Exact Mass650.49
IUPAC Name—
SMILES[B]=NCCCC(C)(CCCN=[B])c1cc(C)c(O)c(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(CCCC)CCCC)cc(C)c2O)c1
InChIInChI=1S/C40H60B2N4O2/c1-7-9-17-39(5,18-10-8-2)33-23-29(3)37(47)31(25-33)27-43-35-15-11-12-16-36(35)44-28-32-26-34(24-30(4)38(32)48)40(6,19-13-21-45-41)20-14-22-46-42/h23-28,35-36,47-48H,7-22H2,1-6H3/b43-27+,44-28+/t35-,36-/m1/s1
InChIKeyHHQIJRZQBXXGDK-QOKANSKSSA-N
XLogP9.72
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.57
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162227805?
The IUPAC name of CID 162227805 (CID 162227805) is not available.
What is the SMILES notation for CID 162227805?
The canonical SMILES for CID 162227805 is [B]=NCCCC(C)(CCCN=[B])c1cc(C)c(O)c(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(CCCC)CCCC)cc(C)c2O)c1.
What is the InChIKey of CID 162227805?
The InChIKey is HHQIJRZQBXXGDK-QOKANSKSSA-N. The full InChI is InChI=1S/C40H60B2N4O2/c1-7-9-17-39(5,18-10-8-2)33-23-29(3)37(47)31(25-33)27-43-35-15-11-12-16-36(35)44-28-32-26-34(24-30(4)38(32)48)40(6,19-13-21-45-41)20-14-22-46-42/h23-28,35-36,47-48H,7-22H2,1-6H3/b43-27+,44-28+/t35-,36-/m1/s1.
What are the key properties of CID 162227805?
CID 162227805 has a molecular weight of 650.57 g/mol, XLogP of 9.72, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162227805 is sourced from PubChem (CID 162227805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).