CID 177242731

C22H18BN3 — CID 177242731

IUPAC—
SMILES[B]c1ccc(-c2nc(C(/C=C\C=C)=C/C)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H18BN3/c1-3-5-9-16(4-2)20-24-21(17-10-7-6-8-11-17)26-22(25-20)18-12-14-19(23)15-13-18/h3-15H,1H2,2H3/b9-5-,16-4+
InChIKeyQIQVPJLNPKKTMT-NLKMMNARSA-N
MW335.22 g/mol
LogP4.14
Rot. Bonds5

About CID 177242731

CID 177242731 (PubChem CID 177242731) has the molecular formula C22H18BN3 and a molecular weight of 335.22 g/mol.

Molecular Properties

Compound NameCID 177242731
PubChem CID177242731
Molecular FormulaC22H18BN3
Molecular Weight335.22 g/mol
Exact Mass335.16
IUPAC Name—
SMILES[B]c1ccc(-c2nc(C(/C=C\C=C)=C/C)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H18BN3/c1-3-5-9-16(4-2)20-24-21(17-10-7-6-8-11-17)26-22(25-20)18-12-14-19(23)15-13-18/h3-15H,1H2,2H3/b9-5-,16-4+
InChIKeyQIQVPJLNPKKTMT-NLKMMNARSA-N
XLogP4.14
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6-phenyl-1,3,5-triazine
CID 134185256
ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;propane;prop-1-ene
CID 145452849
2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-(4-methylphenyl)-1,3,5-triazine
CID 144914945
2-(4-bromophenyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine;ethane
CID 145257402
10-(4-hepta-2,4,6-trien-3-yl-6-phenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 123524728
2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-(4-methylphenyl)-6-phenyl-1,3,5-triazine
CID 144632071
2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-(6-methylnaphthalen-2-yl)-6-phenyl-1,3,5-triazine
CID 143444775
2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 145390977
[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 12628363
2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-6-phenyl-1,3,5-triazine
CID 135197445
2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 134447786
2-dibenzothiophen-3-yl-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3,5-triazine
CID 142519317

Frequently Asked Questions

What is the IUPAC name of CID 177242731?
The IUPAC name of CID 177242731 (CID 177242731) is not available.
What is the SMILES notation for CID 177242731?
The canonical SMILES for CID 177242731 is [B]c1ccc(-c2nc(C(/C=C\C=C)=C/C)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of CID 177242731?
The InChIKey is QIQVPJLNPKKTMT-NLKMMNARSA-N. The full InChI is InChI=1S/C22H18BN3/c1-3-5-9-16(4-2)20-24-21(17-10-7-6-8-11-17)26-22(25-20)18-12-14-19(23)15-13-18/h3-15H,1H2,2H3/b9-5-,16-4+.
What are the key properties of CID 177242731?
CID 177242731 has a molecular weight of 335.22 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177242731 is sourced from PubChem (CID 177242731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).