CID 174073416

C51H26B5N3O2 — CID 174073416

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2ccc(-c3ccc(-c4ccc5c(c4)oc4cc(-c6nc(-c7ccccc7)nc(-c7cccc8c7oc7ccccc78)n6)ccc45)cc3)cc2)c([B])c1[B]
InChIInChI=1S/C51H26B5N3O2/c52-43-42(44(53)46(55)47(56)45(43)54)30-19-17-28(18-20-30)27-13-15-29(16-14-27)32-21-23-35-36-24-22-33(26-41(36)60-40(35)25-32)50-57-49(31-7-2-1-3-8-31)58-51(59-50)38-11-6-10-37-34-9-4-5-12-39(34)61-48(37)38/h1-26H
InChIKeyJJSVACFYXHVSNM-UHFFFAOYSA-N
MW766.85 g/mol
LogP7.64
Rot. Bonds6

About CID 174073416

CID 174073416 (PubChem CID 174073416) has the molecular formula C51H26B5N3O2 and a molecular weight of 766.85 g/mol.

Molecular Properties

Compound NameCID 174073416
PubChem CID174073416
Molecular FormulaC51H26B5N3O2
Molecular Weight766.85 g/mol
Exact Mass767.25
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2ccc(-c3ccc(-c4ccc5c(c4)oc4cc(-c6nc(-c7ccccc7)nc(-c7cccc8c7oc7ccccc78)n6)ccc45)cc3)cc2)c([B])c1[B]
InChIInChI=1S/C51H26B5N3O2/c52-43-42(44(53)46(55)47(56)45(43)54)30-19-17-28(18-20-30)27-13-15-29(16-14-27)32-21-23-35-36-24-22-33(26-41(36)60-40(35)25-32)50-57-49(31-7-2-1-3-8-31)58-51(59-50)38-11-6-10-37-34-9-4-5-12-39(34)61-48(37)38/h1-26H
InChIKeyJJSVACFYXHVSNM-UHFFFAOYSA-N
XLogP7.64
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.85
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 174104072
CID 174104072
CID 174101241
CID 174101241
2-dibenzofuran-4-yl-4-(4-dibenzofuran-3-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 165160184
2-[7-[4-(4-dibenzofuran-4-ylphenyl)phenyl]dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166009476
2-dibenzofuran-4-yl-4-[4-(6-phenyldibenzofuran-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177269991
2-phenyl-4-(7-phenyldibenzofuran-3-yl)-6-(7-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 155477108
2,4-diphenyl-6-[7-(4-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazine
CID 137496589
2-(4-dibenzofuran-3-ylphenyl)-4-(2-phenylphenyl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-(4-dibenzofuran-4-ylphenyl)-4-(2-phenylphenyl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-(4-dibenzofuran-4-ylphenyl)-4-(2-phenylphenyl)-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-(4-dibenzofuran-4-ylphenyl)-4-(2-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 167548643
2-dibenzofuran-4-yl-4-[4-(9-dibenzofuran-1-yldibenzofuran-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166845989
2-dibenzofuran-4-yl-4-phenyl-6-[7-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166741541
2-dibenzofuran-4-yl-4-(3,5-diphenylphenyl)-6-(7-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 170186979
2-(6-dibenzofuran-4-yldibenzofuran-3-yl)-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 155377164

Frequently Asked Questions

What is the IUPAC name of CID 174073416?
The IUPAC name of CID 174073416 (CID 174073416) is not available.
What is the SMILES notation for CID 174073416?
The canonical SMILES for CID 174073416 is [B]c1c([B])c([B])c(-c2ccc(-c3ccc(-c4ccc5c(c4)oc4cc(-c6nc(-c7ccccc7)nc(-c7cccc8c7oc7ccccc78)n6)ccc45)cc3)cc2)c([B])c1[B].
What is the InChIKey of CID 174073416?
The InChIKey is JJSVACFYXHVSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H26B5N3O2/c52-43-42(44(53)46(55)47(56)45(43)54)30-19-17-28(18-20-30)27-13-15-29(16-14-27)32-21-23-35-36-24-22-33(26-41(36)60-40(35)25-32)50-57-49(31-7-2-1-3-8-31)58-51(59-50)38-11-6-10-37-34-9-4-5-12-39(34)61-48(37)38/h1-26H.
What are the key properties of CID 174073416?
CID 174073416 has a molecular weight of 766.85 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174073416 is sourced from PubChem (CID 174073416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).