CID 161334491

C31H43BN2 — CID 161334491

IUPAC—
SMILESCCCCCc1nc[nH]c1CCCCC.[B]CCC=CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19B.C13H24N2/c19-15-9-3-8-14-18(16-10-4-1-5-11-16)17-12-6-2-7-13-17;1-3-5-7-9-12-13(15-11-14-12)10-8-6-4-2/h1-8,10-13,18H,9,14-15H2;11H,3-10H2,1-2H3,(H,14,15)
InChIKeyGJCVKLFZXORTTC-UHFFFAOYSA-N
MW454.51 g/mol
LogP8.62
Rot. Bonds14

About CID 161334491

CID 161334491 (PubChem CID 161334491) has the molecular formula C31H43BN2 and a molecular weight of 454.51 g/mol.

Molecular Properties

Compound NameCID 161334491
PubChem CID161334491
Molecular FormulaC31H43BN2
Molecular Weight454.51 g/mol
Exact Mass454.35
IUPAC Name—
SMILESCCCCCc1nc[nH]c1CCCCC.[B]CCC=CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19B.C13H24N2/c19-15-9-3-8-14-18(16-10-4-1-5-11-16)17-12-6-2-7-13-17;1-3-5-7-9-12-13(15-11-14-12)10-8-6-4-2/h1-8,10-13,18H,9,14-15H2;11H,3-10H2,1-2H3,(H,14,15)
InChIKeyGJCVKLFZXORTTC-UHFFFAOYSA-N
XLogP8.62
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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4,5-dihexyl-1H-imidazole;ethyl-bis(3-fluorophenyl)borane
CID 67927722
4-heptyl-5-methyl-1H-imidazole
CID 89069470
2-pentyl-4-(1-phenylpropyl)-1H-benzimidazole
CID 155676737
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CID 54264053
[(Z)-heptadec-10-enyl]benzene
CID 175397737
heptatriaconta-9,28-dien-19-ylbenzene
CID 173349242
octadec-2-enylsulfanylbenzene
CID 54280562
3,5-didecyl-1-(1-phenylpropyl)pyridin-1-ium
CID 69387521
[(Z)-1-phenyloct-4-enyl]benzene
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Frequently Asked Questions

What is the IUPAC name of CID 161334491?
The IUPAC name of CID 161334491 (CID 161334491) is not available.
What is the SMILES notation for CID 161334491?
The canonical SMILES for CID 161334491 is CCCCCc1nc[nH]c1CCCCC.[B]CCC=CCC(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 161334491?
The InChIKey is GJCVKLFZXORTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19B.C13H24N2/c19-15-9-3-8-14-18(16-10-4-1-5-11-16)17-12-6-2-7-13-17;1-3-5-7-9-12-13(15-11-14-12)10-8-6-4-2/h1-8,10-13,18H,9,14-15H2;11H,3-10H2,1-2H3,(H,14,15).
What are the key properties of CID 161334491?
CID 161334491 has a molecular weight of 454.51 g/mol, XLogP of 8.62, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161334491 is sourced from PubChem (CID 161334491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).