CID 174103613

C39H20B5N3O — CID 174103613

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccc(-c6ccccc6)cc45)n3)c2)c([B])c1[B]
InChIInChI=1S/C39H20B5N3O/c40-32-31(33(41)35(43)36(44)34(32)42)24-12-7-13-25(18-24)38-45-37(22-10-5-2-6-11-22)46-39(47-38)26-14-16-27-28-19-23(21-8-3-1-4-9-21)15-17-29(28)48-30(27)20-26/h1-20H
InChIKeyPZRVNBWQPXMGLX-UHFFFAOYSA-N
MW600.67 g/mol
LogP4.07
Rot. Bonds5

About CID 174103613

CID 174103613 (PubChem CID 174103613) has the molecular formula C39H20B5N3O and a molecular weight of 600.67 g/mol.

Molecular Properties

Compound NameCID 174103613
PubChem CID174103613
Molecular FormulaC39H20B5N3O
Molecular Weight600.67 g/mol
Exact Mass601.21
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccc(-c6ccccc6)cc45)n3)c2)c([B])c1[B]
InChIInChI=1S/C39H20B5N3O/c40-32-31(33(41)35(43)36(44)34(32)42)24-12-7-13-25(18-24)38-45-37(22-10-5-2-6-11-22)46-39(47-38)26-14-16-27-28-19-23(21-8-3-1-4-9-21)15-17-29(28)48-30(27)20-26/h1-20H
InChIKeyPZRVNBWQPXMGLX-UHFFFAOYSA-N
XLogP4.07
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.67
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 174103613 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 174073493
CID 174073493
CID 176917239
CID 176917239
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-phenyl-4-[8-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 171597223
2-phenyl-4-[3-(8-phenyldibenzofuran-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 155773208
2-phenyl-4-(7-phenyldibenzofuran-2-yl)-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 139549251
2,4-diphenyl-6-[8-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-yl]-1,3,5-triazine
CID 171414951
2-(3-dibenzofuran-3-ylphenyl)-4-phenyl-6-(7-phenyldibenzofuran-2-yl)-1,3,5-triazine
CID 155773189
2-[7-[4-(3,5-diphenylphenyl)phenyl]dibenzofuran-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 170364883
2-phenyl-4-[8-(4-phenylphenyl)dibenzofuran-3-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 176616854
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

Frequently Asked Questions

What is the IUPAC name of CID 174103613?
The IUPAC name of CID 174103613 (CID 174103613) is not available.
What is the SMILES notation for CID 174103613?
The canonical SMILES for CID 174103613 is [B]c1c([B])c([B])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccc(-c6ccccc6)cc45)n3)c2)c([B])c1[B].
What is the InChIKey of CID 174103613?
The InChIKey is PZRVNBWQPXMGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H20B5N3O/c40-32-31(33(41)35(43)36(44)34(32)42)24-12-7-13-25(18-24)38-45-37(22-10-5-2-6-11-22)46-39(47-38)26-14-16-27-28-19-23(21-8-3-1-4-9-21)15-17-29(28)48-30(27)20-26/h1-20H.
What are the key properties of CID 174103613?
CID 174103613 has a molecular weight of 600.67 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174103613 is sourced from PubChem (CID 174103613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).