CID 160501246

C24H27BN5+ — CID 160501246

IUPAC—
SMILES[B][N+]1=CC=CC1=C(CCN)c1[nH]c(/C=C/c2ccc(N(C)CCC#N)cc2)cc1C
InChIInChI=1S/C24H27BN5/c1-18-17-20(28-24(18)22(12-14-27)23-5-3-16-30(23)25)9-6-19-7-10-21(11-8-19)29(2)15-4-13-26/h3,5-11,16-17,28H,4,12,14-15,27H2,1-2H3/q+1
InChIKeyVTMNZWRNQXHDTQ-UHFFFAOYSA-N
MW396.33 g/mol
LogP3.64
Rot. Bonds8

About CID 160501246

CID 160501246 (PubChem CID 160501246) has the molecular formula C24H27BN5+ and a molecular weight of 396.33 g/mol.

Molecular Properties

Compound NameCID 160501246
PubChem CID160501246
Molecular FormulaC24H27BN5+
Molecular Weight396.33 g/mol
Exact Mass396.24
IUPAC Name—
SMILES[B][N+]1=CC=CC1=C(CCN)c1[nH]c(/C=C/c2ccc(N(C)CCC#N)cc2)cc1C
InChIInChI=1S/C24H27BN5/c1-18-17-20(28-24(18)22(12-14-27)23-5-3-16-30(23)25)9-6-19-7-10-21(11-8-19)29(2)15-4-13-26/h3,5-11,16-17,28H,4,12,14-15,27H2,1-2H3/q+1
InChIKeyVTMNZWRNQXHDTQ-UHFFFAOYSA-N
XLogP3.64
TPSA71.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160501246?
The IUPAC name of CID 160501246 (CID 160501246) is not available.
What is the SMILES notation for CID 160501246?
The canonical SMILES for CID 160501246 is [B][N+]1=CC=CC1=C(CCN)c1[nH]c(/C=C/c2ccc(N(C)CCC#N)cc2)cc1C.
What is the InChIKey of CID 160501246?
The InChIKey is VTMNZWRNQXHDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BN5/c1-18-17-20(28-24(18)22(12-14-27)23-5-3-16-30(23)25)9-6-19-7-10-21(11-8-19)29(2)15-4-13-26/h3,5-11,16-17,28H,4,12,14-15,27H2,1-2H3/q+1.
What are the key properties of CID 160501246?
CID 160501246 has a molecular weight of 396.33 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160501246 is sourced from PubChem (CID 160501246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).