CID 174116567

C45H20B7N3O — CID 174116567

IUPAC—
SMILES[B]c1cc2c(cc1[B])c1c([B])c([B])cc([B])c1c1c([B])c(-c3cccc4c3oc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)c([B])cc21
InChIInChI=1S/C45H20B7N3O/c46-29-17-26-27(18-30(29)47)37-39(32(49)20-33(50)40(37)51)38-28(26)19-31(48)36(41(38)52)24-14-7-13-23-35-25(15-8-16-34(35)56-42(23)24)45-54-43(21-9-3-1-4-10-21)53-44(55-45)22-11-5-2-6-12-22/h1-20H
InChIKeyFINVVYZNTWLLIO-UHFFFAOYSA-N
MW694.36 g/mol
LogP3.46
Rot. Bonds4

About CID 174116567

CID 174116567 (PubChem CID 174116567) has the molecular formula C45H20B7N3O and a molecular weight of 694.36 g/mol.

Molecular Properties

Compound NameCID 174116567
PubChem CID174116567
Molecular FormulaC45H20B7N3O
Molecular Weight694.36 g/mol
Exact Mass695.23
IUPAC Name—
SMILES[B]c1cc2c(cc1[B])c1c([B])c([B])cc([B])c1c1c([B])c(-c3cccc4c3oc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)c([B])cc21
InChIInChI=1S/C45H20B7N3O/c46-29-17-26-27(18-30(29)47)37-39(32(49)20-33(50)40(37)51)38-28(26)19-31(48)36(41(38)52)24-14-7-13-23-35-25(15-8-16-34(35)56-42(23)24)45-54-43(21-9-3-1-4-10-21)53-44(55-45)22-11-5-2-6-12-22/h1-20H
InChIKeyFINVVYZNTWLLIO-UHFFFAOYSA-N
XLogP3.46
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.36
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze CID 174116567 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 174071450
CID 174071450
2-(4-phenylphenyl)-4-[6-(3-phenylphenyl)dibenzofuran-1-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 164808582
2-(4-phenylphenyl)-4-[6-(3-phenylphenyl)dibenzofuran-1-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 164808572
2-[6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 153263520
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 164808483
2-(5-phenylnaphthalen-1-yl)-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 164808319
2-phenyl-4-(4-phenyldibenzofuran-1-yl)-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 155477197
2-(6-dibenzofuran-4-yldibenzofuran-1-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166742287
2-(6-dibenzofuran-4-yldibenzofuran-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 166952291
2-(6-naphtho[1,2-b][1]benzofuran-4-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741050
2-phenyl-4-(6-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 170213085
2,4-diphenyl-6-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3,5-triazine
CID 159237047

Frequently Asked Questions

What is the IUPAC name of CID 174116567?
The IUPAC name of CID 174116567 (CID 174116567) is not available.
What is the SMILES notation for CID 174116567?
The canonical SMILES for CID 174116567 is [B]c1cc2c(cc1[B])c1c([B])c([B])cc([B])c1c1c([B])c(-c3cccc4c3oc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)c([B])cc21.
What is the InChIKey of CID 174116567?
The InChIKey is FINVVYZNTWLLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H20B7N3O/c46-29-17-26-27(18-30(29)47)37-39(32(49)20-33(50)40(37)51)38-28(26)19-31(48)36(41(38)52)24-14-7-13-23-35-25(15-8-16-34(35)56-42(23)24)45-54-43(21-9-3-1-4-10-21)53-44(55-45)22-11-5-2-6-12-22/h1-20H.
What are the key properties of CID 174116567?
CID 174116567 has a molecular weight of 694.36 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174116567 is sourced from PubChem (CID 174116567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).