CID 88515081

C30H43BN2 — CID 88515081

IUPAC—
SMILESCCC(C)CC(CCCc1ncc[nH]1)C(C)CC.[B]CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H30N2.C14H13B/c1-5-13(3)12-15(14(4)6-2)8-7-9-16-17-10-11-18-16;15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h10-11,13-15H,5-9,12H2,1-4H3,(H,17,18);1-10,14H,11H2
InChIKeyAHEREOIBZICDHD-UHFFFAOYSA-N
MW442.50 g/mol
LogP8.24
Rot. Bonds12

About CID 88515081

CID 88515081 (PubChem CID 88515081) has the molecular formula C30H43BN2 and a molecular weight of 442.50 g/mol.

Molecular Properties

Compound NameCID 88515081
PubChem CID88515081
Molecular FormulaC30H43BN2
Molecular Weight442.50 g/mol
Exact Mass442.35
IUPAC Name—
SMILESCCC(C)CC(CCCc1ncc[nH]1)C(C)CC.[B]CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H30N2.C14H13B/c1-5-13(3)12-15(14(4)6-2)8-7-9-16-17-10-11-18-16;15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h10-11,13-15H,5-9,12H2,1-4H3,(H,17,18);1-10,14H,11H2
InChIKeyAHEREOIBZICDHD-UHFFFAOYSA-N
XLogP8.24
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 88515081?
The IUPAC name of CID 88515081 (CID 88515081) is not available.
What is the SMILES notation for CID 88515081?
The canonical SMILES for CID 88515081 is CCC(C)CC(CCCc1ncc[nH]1)C(C)CC.[B]CC(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 88515081?
The InChIKey is AHEREOIBZICDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2.C14H13B/c1-5-13(3)12-15(14(4)6-2)8-7-9-16-17-10-11-18-16;15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h10-11,13-15H,5-9,12H2,1-4H3,(H,17,18);1-10,14H,11H2.
What are the key properties of CID 88515081?
CID 88515081 has a molecular weight of 442.50 g/mol, XLogP of 8.24, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88515081 is sourced from PubChem (CID 88515081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).