CID 163784067

C33H20BN3 — CID 163784067

IUPAC—
SMILES[B]c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3ccc4ccccc4c3)n2)c2ccccc12
InChIInChI=1S/C33H20BN3/c34-30-18-17-29(27-11-5-6-12-28(27)30)33-36-31(25-15-13-21-7-1-3-9-23(21)19-25)35-32(37-33)26-16-14-22-8-2-4-10-24(22)20-26/h1-20H
InChIKeyHHKKWKHGLSLAOR-UHFFFAOYSA-N
MW469.36 g/mol
LogP7.13
Rot. Bonds3

About CID 163784067

CID 163784067 (PubChem CID 163784067) has the molecular formula C33H20BN3 and a molecular weight of 469.36 g/mol.

Molecular Properties

Compound NameCID 163784067
PubChem CID163784067
Molecular FormulaC33H20BN3
Molecular Weight469.36 g/mol
Exact Mass469.18
IUPAC Name—
SMILES[B]c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3ccc4ccccc4c3)n2)c2ccccc12
InChIInChI=1S/C33H20BN3/c34-30-18-17-29(27-11-5-6-12-28(27)30)33-36-31(25-15-13-21-7-1-3-9-23(21)19-25)35-32(37-33)26-16-14-22-8-2-4-10-24(22)20-26/h1-20H
InChIKeyHHKKWKHGLSLAOR-UHFFFAOYSA-N
XLogP7.13
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.36
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]naphthalen-1-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 126681837
2,4-dinaphthalen-1-yl-6-[6-(2-naphthalen-2-ylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 174244399
2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine;2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4-phenyl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 164975629
2-[4-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 174244175
2-naphthalen-1-yl-4,6-bis(4-naphthalen-2-ylphenyl)-1,3,5-triazine
CID 167133977
2-naphthalen-1-yl-4-[6-(2-naphthalen-2-ylphenyl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 174244397
CID 145327274
CID 145327274
2,4-dinaphthalen-2-yl-6-(6-naphthalen-1-ylnaphthalen-2-yl)-1,3,5-triazine
CID 164745897
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-naphthalen-1-yl-4-[7-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine;2-naphthalen-2-yl-4-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-1,3,5-triazine
CID 162157142
2-naphthalen-1-yl-4-(4-phenylnaphthalen-1-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 170180017
2-naphthalen-1-yl-4-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 165098602
2-(4-naphthalen-2-ylnaphthalen-1-yl)-4-(6-naphthalen-1-ylnaphthalen-2-yl)-6-(7-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 177076782

Frequently Asked Questions

What is the IUPAC name of CID 163784067?
The IUPAC name of CID 163784067 (CID 163784067) is not available.
What is the SMILES notation for CID 163784067?
The canonical SMILES for CID 163784067 is [B]c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3ccc4ccccc4c3)n2)c2ccccc12.
What is the InChIKey of CID 163784067?
The InChIKey is HHKKWKHGLSLAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20BN3/c34-30-18-17-29(27-11-5-6-12-28(27)30)33-36-31(25-15-13-21-7-1-3-9-23(21)19-25)35-32(37-33)26-16-14-22-8-2-4-10-24(22)20-26/h1-20H.
What are the key properties of CID 163784067?
CID 163784067 has a molecular weight of 469.36 g/mol, XLogP of 7.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163784067 is sourced from PubChem (CID 163784067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).