CID 174073493

C45H24B5N3O — CID 174073493

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2ccc(-c3ccc(-c4ccc5c(c4)oc4ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc45)cc3)cc2)c([B])c1[B]
InChIInChI=1S/C45H24B5N3O/c46-38-37(39(47)41(49)42(50)40(38)48)28-17-15-26(16-18-28)25-11-13-27(14-12-25)31-19-21-33-34-23-32(20-22-35(34)54-36(33)24-31)45-52-43(29-7-3-1-4-8-29)51-44(53-45)30-9-5-2-6-10-30/h1-24H
InChIKeyKFHSDGVUPUDGNW-UHFFFAOYSA-N
MW676.77 g/mol
LogP5.74
Rot. Bonds6

About CID 174073493

CID 174073493 (PubChem CID 174073493) has the molecular formula C45H24B5N3O and a molecular weight of 676.77 g/mol.

Molecular Properties

Compound NameCID 174073493
PubChem CID174073493
Molecular FormulaC45H24B5N3O
Molecular Weight676.77 g/mol
Exact Mass677.24
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2ccc(-c3ccc(-c4ccc5c(c4)oc4ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc45)cc3)cc2)c([B])c1[B]
InChIInChI=1S/C45H24B5N3O/c46-38-37(39(47)41(49)42(50)40(38)48)28-17-15-26(16-18-28)25-11-13-27(14-12-25)31-19-21-33-34-23-32(20-22-35(34)54-36(33)24-31)45-52-43(29-7-3-1-4-8-29)51-44(53-45)30-9-5-2-6-10-30/h1-24H
InChIKeyKFHSDGVUPUDGNW-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 174103613
CID 174103613
CID 176917239
CID 176917239
2-phenyl-4-[8-(4-phenylphenyl)dibenzofuran-3-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 176616854
2,4-diphenyl-6-[7-(8-phenyldibenzofuran-3-yl)dibenzofuran-3-yl]-1,3,5-triazine
CID 166009504
2-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155050267
2-phenyl-4-(4-phenylphenyl)-6-[7-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 155773120
2-[7-[4-(3,5-diphenylphenyl)phenyl]dibenzofuran-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 170364883
2-phenyl-4-(7-phenyldibenzofuran-2-yl)-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 139549251
2-phenyl-4-[8-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 171597223
2-phenyl-4-(4-phenylphenyl)-6-[3-[7-(3-phenylphenyl)dibenzofuran-2-yl]phenyl]-1,3,5-triazine
CID 155773210
2-phenyl-4-(8-phenyldibenzofuran-3-yl)-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 155773119
2-dibenzofuran-3-yl-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166953269

Frequently Asked Questions

What is the IUPAC name of CID 174073493?
The IUPAC name of CID 174073493 (CID 174073493) is not available.
What is the SMILES notation for CID 174073493?
The canonical SMILES for CID 174073493 is [B]c1c([B])c([B])c(-c2ccc(-c3ccc(-c4ccc5c(c4)oc4ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc45)cc3)cc2)c([B])c1[B].
What is the InChIKey of CID 174073493?
The InChIKey is KFHSDGVUPUDGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24B5N3O/c46-38-37(39(47)41(49)42(50)40(38)48)28-17-15-26(16-18-28)25-11-13-27(14-12-25)31-19-21-33-34-23-32(20-22-35(34)54-36(33)24-31)45-52-43(29-7-3-1-4-8-29)51-44(53-45)30-9-5-2-6-10-30/h1-24H.
What are the key properties of CID 174073493?
CID 174073493 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 174073493 is sourced from PubChem (CID 174073493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).