CID 174072242

C45H24B5N3O — CID 174072242

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2ccc(-c3ccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7ccc(-c8ccccc8)cc7)n6)c5c4c3)cc2)c([B])c1[B]
InChIInChI=1S/C45H24B5N3O/c46-38-36(39(47)41(49)42(50)40(38)48)28-18-14-27(15-19-28)31-22-23-34-33(24-31)37-32(12-7-13-35(37)54-34)45-52-43(29-10-5-2-6-11-29)51-44(53-45)30-20-16-26(17-21-30)25-8-3-1-4-9-25/h1-24H
InChIKeyJNYKXZKDVXRBAO-UHFFFAOYSA-N
MW676.77 g/mol
LogP5.74
Rot. Bonds6

About CID 174072242

CID 174072242 (PubChem CID 174072242) has the molecular formula C45H24B5N3O and a molecular weight of 676.77 g/mol.

Molecular Properties

Compound NameCID 174072242
PubChem CID174072242
Molecular FormulaC45H24B5N3O
Molecular Weight676.77 g/mol
Exact Mass677.24
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2ccc(-c3ccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7ccc(-c8ccccc8)cc7)n6)c5c4c3)cc2)c([B])c1[B]
InChIInChI=1S/C45H24B5N3O/c46-38-36(39(47)41(49)42(50)40(38)48)28-18-14-27(15-19-28)31-22-23-34-33(24-31)37-32(12-7-13-35(37)54-34)45-52-43(29-10-5-2-6-11-29)51-44(53-45)30-20-16-26(17-21-30)25-8-3-1-4-9-25/h1-24H
InChIKeyJNYKXZKDVXRBAO-UHFFFAOYSA-N
XLogP5.74
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.77
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 174102570
CID 174102570
2,4-diphenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 125480081
2-phenyl-4-(3-phenylphenyl)-6-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 142515459
2-phenyl-4-(4-phenylphenyl)-6-[8-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 140946454
2-(8-phenyldibenzofuran-1-yl)-4-(4-phenylphenyl)-6-[8-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 163972262
2-phenyl-4-(4-phenylphenyl)-6-[8-[4-(2-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 134198515
2,4-diphenyl-6-[8-[3-phenyl-5-(3-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 140946169
2-[8-[4-(3,5-diphenylphenyl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[8-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[8-[4-(3-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 161271713
2-phenyl-4-(8-phenyldibenzofuran-1-yl)-6-[8-[2-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 163701763
2,4-diphenyl-6-[9-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]dibenzofuran-2-yl]-1,3,5-triazine
CID 166565518
2-phenyl-4-(3-phenylphenyl)-6-[8-[5-(3-phenylphenyl)naphthalen-1-yl]dibenzofuran-1-yl]-1,3,5-triazine
CID 140946220
2-[8-(4-methylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 134199083

Frequently Asked Questions

What is the IUPAC name of CID 174072242?
The IUPAC name of CID 174072242 (CID 174072242) is not available.
What is the SMILES notation for CID 174072242?
The canonical SMILES for CID 174072242 is [B]c1c([B])c([B])c(-c2ccc(-c3ccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7ccc(-c8ccccc8)cc7)n6)c5c4c3)cc2)c([B])c1[B].
What is the InChIKey of CID 174072242?
The InChIKey is JNYKXZKDVXRBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24B5N3O/c46-38-36(39(47)41(49)42(50)40(38)48)28-18-14-27(15-19-28)31-22-23-34-33(24-31)37-32(12-7-13-35(37)54-34)45-52-43(29-10-5-2-6-11-29)51-44(53-45)30-20-16-26(17-21-30)25-8-3-1-4-9-25/h1-24H.
What are the key properties of CID 174072242?
CID 174072242 has a molecular weight of 676.77 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174072242 is sourced from PubChem (CID 174072242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).