CID 91007358

C27H28BN2O — CID 91007358

IUPAC—
SMILESO=C(CN1CCC[N+]2=C1CCC2)c1ccc(-c2ccccc2)cc1.[B-]c1ccccc1
InChIInChI=1S/C21H23N2O.C6H5B/c24-20(16-23-15-5-14-22-13-4-8-21(22)23)19-11-9-18(10-12-19)17-6-2-1-3-7-17;7-6-4-2-1-3-5-6/h1-3,6-7,9-12H,4-5,8,13-16H2;1-5H/q+1;-1
InChIKeyLBCZKPCYOZLEPP-UHFFFAOYSA-N
MW407.35 g/mol
LogP3.93
Rot. Bonds4

About CID 91007358

CID 91007358 (PubChem CID 91007358) has the molecular formula C27H28BN2O and a molecular weight of 407.35 g/mol.

Molecular Properties

Compound NameCID 91007358
PubChem CID91007358
Molecular FormulaC27H28BN2O
Molecular Weight407.35 g/mol
Exact Mass407.23
IUPAC Name—
SMILESO=C(CN1CCC[N+]2=C1CCC2)c1ccc(-c2ccccc2)cc1.[B-]c1ccccc1
InChIInChI=1S/C21H23N2O.C6H5B/c24-20(16-23-15-5-14-22-13-4-8-21(22)23)19-11-9-18(10-12-19)17-6-2-1-3-7-17;7-6-4-2-1-3-5-6/h1-3,6-7,9-12H,4-5,8,13-16H2;1-5H/q+1;-1
InChIKeyLBCZKPCYOZLEPP-UHFFFAOYSA-N
XLogP3.93
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 91007358?
The IUPAC name of CID 91007358 (CID 91007358) is not available.
What is the SMILES notation for CID 91007358?
The canonical SMILES for CID 91007358 is O=C(CN1CCC[N+]2=C1CCC2)c1ccc(-c2ccccc2)cc1.[B-]c1ccccc1.
What is the InChIKey of CID 91007358?
The InChIKey is LBCZKPCYOZLEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N2O.C6H5B/c24-20(16-23-15-5-14-22-13-4-8-21(22)23)19-11-9-18(10-12-19)17-6-2-1-3-7-17;7-6-4-2-1-3-5-6/h1-3,6-7,9-12H,4-5,8,13-16H2;1-5H/q+1;-1.
What are the key properties of CID 91007358?
CID 91007358 has a molecular weight of 407.35 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91007358 is sourced from PubChem (CID 91007358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).