CID 174104072

C51H26B5N3O2 — CID 174104072

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2ccc(-c3ccc(-c4ccc5c(c4)oc4cccc(-c6nc(-c7ccccc7)nc(-c7cccc8c7oc7ccccc78)n6)c45)cc3)cc2)c([B])c1[B]
InChIInChI=1S/C51H26B5N3O2/c52-43-41(44(53)46(55)47(56)45(43)54)30-22-20-28(21-23-30)27-16-18-29(19-17-27)32-24-25-35-40(26-32)60-39-15-7-12-36(42(35)39)50-57-49(31-8-2-1-3-9-31)58-51(59-50)37-13-6-11-34-33-10-4-5-14-38(33)61-48(34)37/h1-26H
InChIKeyQGCLOCOFJXLJQR-UHFFFAOYSA-N
MW766.85 g/mol
LogP7.64
Rot. Bonds6

About CID 174104072

CID 174104072 (PubChem CID 174104072) has the molecular formula C51H26B5N3O2 and a molecular weight of 766.85 g/mol.

Molecular Properties

Compound NameCID 174104072
PubChem CID174104072
Molecular FormulaC51H26B5N3O2
Molecular Weight766.85 g/mol
Exact Mass767.25
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2ccc(-c3ccc(-c4ccc5c(c4)oc4cccc(-c6nc(-c7ccccc7)nc(-c7cccc8c7oc7ccccc78)n6)c45)cc3)cc2)c([B])c1[B]
InChIInChI=1S/C51H26B5N3O2/c52-43-41(44(53)46(55)47(56)45(43)54)30-22-20-28(21-23-30)27-16-18-29(19-17-27)32-24-25-35-40(26-32)60-39-15-7-12-36(42(35)39)50-57-49(31-8-2-1-3-9-31)58-51(59-50)37-13-6-11-34-33-10-4-5-14-38(33)61-48(34)37/h1-26H
InChIKeyQGCLOCOFJXLJQR-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 174073416
CID 174073416
2-dibenzofuran-4-yl-4-phenyl-6-[7-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166741541
2-dibenzofuran-4-yl-4-[4-(9-dibenzofuran-1-yldibenzofuran-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166845989
CID 174073326
CID 174073326
2-dibenzofuran-4-yl-4-phenyl-6-(7-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 166952539
2-(7-dibenzofuran-1-yldibenzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952829
CID 174101241
CID 174101241
2,4-diphenyl-6-[7-[4-(4-phenylphenyl)dibenzofuran-2-yl]dibenzofuran-1-yl]-1,3,5-triazine
CID 170378755
2-dibenzofuran-4-yl-4-[9-(3,5-diphenylphenyl)dibenzofuran-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 163803934
CID 174072242
CID 174072242
2-dibenzofuran-4-yl-4-(4-dibenzofuran-3-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 165160184
2-(9-dibenzofuran-4-yldibenzofuran-3-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 155377329

Frequently Asked Questions

What is the IUPAC name of CID 174104072?
The IUPAC name of CID 174104072 (CID 174104072) is not available.
What is the SMILES notation for CID 174104072?
The canonical SMILES for CID 174104072 is [B]c1c([B])c([B])c(-c2ccc(-c3ccc(-c4ccc5c(c4)oc4cccc(-c6nc(-c7ccccc7)nc(-c7cccc8c7oc7ccccc78)n6)c45)cc3)cc2)c([B])c1[B].
What is the InChIKey of CID 174104072?
The InChIKey is QGCLOCOFJXLJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H26B5N3O2/c52-43-41(44(53)46(55)47(56)45(43)54)30-22-20-28(21-23-30)27-16-18-29(19-17-27)32-24-25-35-40(26-32)60-39-15-7-12-36(42(35)39)50-57-49(31-8-2-1-3-9-31)58-51(59-50)37-13-6-11-34-33-10-4-5-14-38(33)61-48(34)37/h1-26H.
What are the key properties of CID 174104072?
CID 174104072 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 174104072 is sourced from PubChem (CID 174104072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).