CID 174073499

C39H13B10N3OS — CID 174073499

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccc4oc5cc(-c6cccc7c6sc6ccccc67)ccc5c4c3)nc(-c3c([B])c([B])c([B])c([B])c3[B])n2)c([B])c1[B]
InChIInChI=1S/C39H13B10N3OS/c40-26-24(27(41)31(45)34(48)30(26)44)38-50-37(51-39(52-38)25-28(42)32(46)35(49)33(47)29(25)43)15-9-11-21-20(12-15)17-10-8-14(13-22(17)53-21)16-5-3-6-19-18-4-1-2-7-23(18)54-36(16)19/h1-13H
InChIKeyKOMCZAMOZAPDPG-UHFFFAOYSA-N
MW679.74 g/mol
LogP-1.26
Rot. Bonds4

About CID 174073499

CID 174073499 (PubChem CID 174073499) has the molecular formula C39H13B10N3OS and a molecular weight of 679.74 g/mol.

Molecular Properties

Compound NameCID 174073499
PubChem CID174073499
Molecular FormulaC39H13B10N3OS
Molecular Weight679.74 g/mol
Exact Mass681.17
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccc4oc5cc(-c6cccc7c6sc6ccccc67)ccc5c4c3)nc(-c3c([B])c([B])c([B])c([B])c3[B])n2)c([B])c1[B]
InChIInChI=1S/C39H13B10N3OS/c40-26-24(27(41)31(45)34(48)30(26)44)38-50-37(51-39(52-38)25-28(42)32(46)35(49)33(47)29(25)43)15-9-11-21-20(12-15)17-10-8-14(13-22(17)53-21)16-5-3-6-19-18-4-1-2-7-23(18)54-36(16)19/h1-13H
InChIKeyKOMCZAMOZAPDPG-UHFFFAOYSA-N
XLogP-1.26
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.74
LogP ≤ 5-1.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 174073499 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

2-dibenzothiophen-4-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 167346712
2-(8-dibenzothiophen-4-yldibenzofuran-3-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 168769762
2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 168769925
2-(8-dibenzofuran-3-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 162780089
2-dibenzofuran-3-yl-4-(3-dibenzothiophen-4-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 139404336
2-dibenzofuran-3-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 154626584
2-[8-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 170192356
CID 174104062
CID 174104062
2-dibenzothiophen-4-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine
CID 146407726
2-dibenzothiophen-4-yldibenzofuran
CID 137466632
2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 168769827
2-dibenzothiophen-1-yl-4-(8-dibenzothiophen-4-yldibenzofuran-3-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-2-yl-4-(8-dibenzothiophen-4-yldibenzofuran-3-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzofuran-3-yl)-6-phenyl-1,3,5-triazine
CID 157050517

Frequently Asked Questions

What is the IUPAC name of CID 174073499?
The IUPAC name of CID 174073499 (CID 174073499) is not available.
What is the SMILES notation for CID 174073499?
The canonical SMILES for CID 174073499 is [B]c1c([B])c([B])c(-c2nc(-c3ccc4oc5cc(-c6cccc7c6sc6ccccc67)ccc5c4c3)nc(-c3c([B])c([B])c([B])c([B])c3[B])n2)c([B])c1[B].
What is the InChIKey of CID 174073499?
The InChIKey is KOMCZAMOZAPDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H13B10N3OS/c40-26-24(27(41)31(45)34(48)30(26)44)38-50-37(51-39(52-38)25-28(42)32(46)35(49)33(47)29(25)43)15-9-11-21-20(12-15)17-10-8-14(13-22(17)53-21)16-5-3-6-19-18-4-1-2-7-23(18)54-36(16)19/h1-13H.
What are the key properties of CID 174073499?
CID 174073499 has a molecular weight of 679.74 g/mol, XLogP of -1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174073499 is sourced from PubChem (CID 174073499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).