CID 156899098

C31H46BN5O — CID 156899098

IUPAC—
SMILESCCCc1cc(NC2CCCC2)n2nccc2n1.[B]CC(C)(CC)c1ccc(C(C)(CC)C(=O)NC)cc1
InChIInChI=1S/C17H26BNO.C14H20N4/c1-6-16(3,12-18)13-8-10-14(11-9-13)17(4,7-2)15(20)19-5;1-2-5-12-10-14(16-11-6-3-4-7-11)18-13(17-12)8-9-15-18/h8-11H,6-7,12H2,1-5H3,(H,19,20);8-11,16H,2-7H2,1H3
InChIKeyZLKYLFNIAWUQQG-UHFFFAOYSA-N
MW515.56 g/mol
LogP6.39
Rot. Bonds10

About CID 156899098

CID 156899098 (PubChem CID 156899098) has the molecular formula C31H46BN5O and a molecular weight of 515.56 g/mol.

Molecular Properties

Compound NameCID 156899098
PubChem CID156899098
Molecular FormulaC31H46BN5O
Molecular Weight515.56 g/mol
Exact Mass515.38
IUPAC Name—
SMILESCCCc1cc(NC2CCCC2)n2nccc2n1.[B]CC(C)(CC)c1ccc(C(C)(CC)C(=O)NC)cc1
InChIInChI=1S/C17H26BNO.C14H20N4/c1-6-16(3,12-18)13-8-10-14(11-9-13)17(4,7-2)15(20)19-5;1-2-5-12-10-14(16-11-6-3-4-7-11)18-13(17-12)8-9-15-18/h8-11H,6-7,12H2,1-5H3,(H,19,20);8-11,16H,2-7H2,1H3
InChIKeyZLKYLFNIAWUQQG-UHFFFAOYSA-N
XLogP6.39
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 156899098?
The IUPAC name of CID 156899098 (CID 156899098) is not available.
What is the SMILES notation for CID 156899098?
The canonical SMILES for CID 156899098 is CCCc1cc(NC2CCCC2)n2nccc2n1.[B]CC(C)(CC)c1ccc(C(C)(CC)C(=O)NC)cc1.
What is the InChIKey of CID 156899098?
The InChIKey is ZLKYLFNIAWUQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO.C14H20N4/c1-6-16(3,12-18)13-8-10-14(11-9-13)17(4,7-2)15(20)19-5;1-2-5-12-10-14(16-11-6-3-4-7-11)18-13(17-12)8-9-15-18/h8-11H,6-7,12H2,1-5H3,(H,19,20);8-11,16H,2-7H2,1H3.
What are the key properties of CID 156899098?
CID 156899098 has a molecular weight of 515.56 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156899098 is sourced from PubChem (CID 156899098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).