CID 174071450

C45H24B5N3O — CID 174071450

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3cccc(-c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)c34)n2)c([B])c1[B]
InChIInChI=1S/C45H24B5N3O/c46-37-36(38(47)40(49)41(50)39(37)48)45-52-43(30-11-5-2-6-12-30)51-44(53-45)33-15-7-14-32-35-31(13-8-16-34(35)54-42(32)33)29-23-21-28(22-24-29)27-19-17-26(18-20-27)25-9-3-1-4-10-25/h1-24H
InChIKeyYWYLFPDNDDUKOU-UHFFFAOYSA-N
MW676.77 g/mol
LogP5.74
Rot. Bonds6

About CID 174071450

CID 174071450 (PubChem CID 174071450) has the molecular formula C45H24B5N3O and a molecular weight of 676.77 g/mol.

Molecular Properties

Compound NameCID 174071450
PubChem CID174071450
Molecular FormulaC45H24B5N3O
Molecular Weight676.77 g/mol
Exact Mass677.24
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3cccc(-c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)c34)n2)c([B])c1[B]
InChIInChI=1S/C45H24B5N3O/c46-37-36(38(47)40(49)41(50)39(37)48)45-52-43(30-11-5-2-6-12-30)51-44(53-45)33-15-7-14-32-35-31(13-8-16-34(35)54-42(32)33)29-23-21-28(22-24-29)27-19-17-26(18-20-27)25-9-3-1-4-10-25/h1-24H
InChIKeyYWYLFPDNDDUKOU-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

2-(5-phenylnaphthalen-1-yl)-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 164808319
CID 174101241
CID 174101241
CID 174073326
CID 174073326
CID 174104072
CID 174104072
CID 174073672
CID 174073672
2-dibenzofuran-3-yl-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazine
CID 166952205
2-(5-phenylnaphthalen-1-yl)-4-(4-phenylphenyl)-6-[6-(2-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 164808494
2-chloro-4-phenyl-6-(9-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 155096858
2-(6-dibenzofuran-4-yldibenzofuran-1-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166742287
CID 174073416
CID 174073416
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 159276431
2-[6-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164808588

Frequently Asked Questions

What is the IUPAC name of CID 174071450?
The IUPAC name of CID 174071450 (CID 174071450) is not available.
What is the SMILES notation for CID 174071450?
The canonical SMILES for CID 174071450 is [B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3cccc(-c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)c34)n2)c([B])c1[B].
What is the InChIKey of CID 174071450?
The InChIKey is YWYLFPDNDDUKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24B5N3O/c46-37-36(38(47)40(49)41(50)39(37)48)45-52-43(30-11-5-2-6-12-30)51-44(53-45)33-15-7-14-32-35-31(13-8-16-34(35)54-42(32)33)29-23-21-28(22-24-29)27-19-17-26(18-20-27)25-9-3-1-4-10-25/h1-24H.
What are the key properties of CID 174071450?
CID 174071450 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 174071450 is sourced from PubChem (CID 174071450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).