CID 174102733

C45H22B5N3OS — CID 174102733

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6c(-c7cccc8c7sc7ccccc78)cccc6c45)n3)cc2)c([B])c1[B]
InChIInChI=1S/C45H22B5N3OS/c46-36-34(37(47)39(49)40(50)38(36)48)23-19-21-25(22-20-23)44-51-43(24-9-2-1-3-10-24)52-45(53-44)31-16-8-17-32-35(31)30-15-6-12-27(41(30)54-32)29-14-7-13-28-26-11-4-5-18-33(26)55-42(28)29/h1-22H
InChIKeyJMBLUHJORAUPAP-UHFFFAOYSA-N
MW706.82 g/mol
LogP6.44
Rot. Bonds5

About CID 174102733

CID 174102733 (PubChem CID 174102733) has the molecular formula C45H22B5N3OS and a molecular weight of 706.82 g/mol.

Molecular Properties

Compound NameCID 174102733
PubChem CID174102733
Molecular FormulaC45H22B5N3OS
Molecular Weight706.82 g/mol
Exact Mass707.19
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6c(-c7cccc8c7sc7ccccc78)cccc6c45)n3)cc2)c([B])c1[B]
InChIInChI=1S/C45H22B5N3OS/c46-36-34(37(47)39(49)40(50)38(36)48)23-19-21-25(22-20-23)44-51-43(24-9-2-1-3-10-24)52-45(53-44)31-16-8-17-32-35(31)30-15-6-12-27(41(30)54-32)29-14-7-13-28-26-11-4-5-18-33(26)55-42(28)29/h1-22H
InChIKeyJMBLUHJORAUPAP-UHFFFAOYSA-N
XLogP6.44
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.82
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 174102733 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-dibenzofuran-1-yl-4-(9-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazine
CID 147864491
CID 174104062
CID 174104062
2-dibenzofuran-4-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166952530
2-(6-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 137496730
2-phenyl-4-(6-phenyldibenzofuran-1-yl)-6-(6-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 155096599
2-dibenzothiophen-3-yl-4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166743560
2-naphthalen-2-yl-4-(6-naphtho[1,2-b][1]benzothiol-5-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166743231
2-[9-(6-dibenzothiophen-4-yldibenzofuran-4-yl)dibenzofuran-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 159898357
2-dibenzothiophen-4-yl-4-(6,8-diphenyldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 153355157
2-phenyl-4-[9-(2-phenyldibenzothiophen-4-yl)dibenzofuran-4-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170199717
CID 174101241
CID 174101241
CID 174071450
CID 174071450

Frequently Asked Questions

What is the IUPAC name of CID 174102733?
The IUPAC name of CID 174102733 (CID 174102733) is not available.
What is the SMILES notation for CID 174102733?
The canonical SMILES for CID 174102733 is [B]c1c([B])c([B])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6c(-c7cccc8c7sc7ccccc78)cccc6c45)n3)cc2)c([B])c1[B].
What is the InChIKey of CID 174102733?
The InChIKey is JMBLUHJORAUPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H22B5N3OS/c46-36-34(37(47)39(49)40(50)38(36)48)23-19-21-25(22-20-23)44-51-43(24-9-2-1-3-10-24)52-45(53-44)31-16-8-17-32-35(31)30-15-6-12-27(41(30)54-32)29-14-7-13-28-26-11-4-5-18-33(26)55-42(28)29/h1-22H.
What are the key properties of CID 174102733?
CID 174102733 has a molecular weight of 706.82 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174102733 is sourced from PubChem (CID 174102733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).