CID 91009994

C20H34BN — CID 91009994

IUPAC—
SMILES[H]/N=C(\CC[B])C(C)(CC)CCC=C1CC1(C)CCC=C(C)C
InChIInChI=1S/C20H34BN/c1-6-19(4,18(22)11-14-21)12-8-10-17-15-20(17,5)13-7-9-16(2)3/h9-10,22H,6-8,11-15H2,1-5H3/b17-10?,22-18+
InChIKeyIYMDJJNGYJEHPP-UDMIDXQZSA-N
MW299.31 g/mol
LogP6.26
Rot. Bonds10

About CID 91009994

CID 91009994 (PubChem CID 91009994) has the molecular formula C20H34BN and a molecular weight of 299.31 g/mol.

Molecular Properties

Compound NameCID 91009994
PubChem CID91009994
Molecular FormulaC20H34BN
Molecular Weight299.31 g/mol
Exact Mass299.28
IUPAC Name—
SMILES[H]/N=C(\CC[B])C(C)(CC)CCC=C1CC1(C)CCC=C(C)C
InChIInChI=1S/C20H34BN/c1-6-19(4,18(22)11-14-21)12-8-10-17-15-20(17,5)13-7-9-16(2)3/h9-10,22H,6-8,11-15H2,1-5H3/b17-10?,22-18+
InChIKeyIYMDJJNGYJEHPP-UDMIDXQZSA-N
XLogP6.26
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.31
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91009994?
The IUPAC name of CID 91009994 (CID 91009994) is not available.
What is the SMILES notation for CID 91009994?
The canonical SMILES for CID 91009994 is [H]/N=C(\CC[B])C(C)(CC)CCC=C1CC1(C)CCC=C(C)C.
What is the InChIKey of CID 91009994?
The InChIKey is IYMDJJNGYJEHPP-UDMIDXQZSA-N. The full InChI is InChI=1S/C20H34BN/c1-6-19(4,18(22)11-14-21)12-8-10-17-15-20(17,5)13-7-9-16(2)3/h9-10,22H,6-8,11-15H2,1-5H3/b17-10?,22-18+.
What are the key properties of CID 91009994?
CID 91009994 has a molecular weight of 299.31 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91009994 is sourced from PubChem (CID 91009994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).