2-(4-bromophenyl)triphenylene;9-(3,5-diphenylphenyl)-1H-[1]benzothiolo[3,2-g]indole;9-(3,5-diphenylphenyl)-1-(4-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-g]indole

C112H71BrN2S2 — CID 161474314

IUPAC2-(4-bromophenyl)triphenylene;9-(3,5-diphenylphenyl)-1H-[1]benzothiolo[3,2-g]indole;9-(3,5-diphenylphenyl)-1-(4-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-g]indole
SMILESBrc1ccc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc4c3sc3c4ccc4cc[nH]c43)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc4c3sc3c4ccc4ccn(-c5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5)c43)c2)cc1
InChIInChI=1S/C56H35NS.C32H21NS.C24H15Br/c1-3-12-36(13-4-1)41-32-42(37-14-5-2-6-15-37)34-43(33-41)45-20-11-21-51-52-29-24-39-30-31-57(54(39)56(52)58-55(45)51)44-26-22-38(23-27-44)40-25-28-50-48-18-8-7-16-46(48)47-17-9-10-19-49(47)53(50)35-40;1-3-8-21(9-4-1)24-18-25(22-10-5-2-6-11-22)20-26(19-24)27-12-7-13-28-29-15-14-23-16-17-33-30(23)32(29)34-31(27)28;25-18-12-9-16(10-13-18)17-11-14-23-21-7-2-1-5-19(21)20-6-3-4-8-22(20)24(23)15-17/h1-35H;1-20,33H;1-15H
InChIKeyWDMXYBHHKUWLIX-UHFFFAOYSA-N
MW1588.85 g/mol
LogP33.24
Rot. Bonds9

About 2-(4-bromophenyl)triphenylene;9-(3,5-diphenylphenyl)-1H-[1]benzothiolo[3,2-g]indole;9-(3,5-diphenylphenyl)-1-(4-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-g]indole

2-(4-bromophenyl)triphenylene;9-(3,5-diphenylphenyl)-1H-[1]benzothiolo[3,2-g]indole;9-(3,5-diphenylphenyl)-1-(4-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-g]indole (PubChem CID 161474314) has the molecular formula C112H71BrN2S2 and a molecular weight of 1588.85 g/mol. Its IUPAC name is 2-(4-bromophenyl)triphenylene;9-(3,5-diphenylphenyl)-1H-[1]benzothiolo[3,2-g]indole;9-(3,5-diphenylphenyl)-1-(4-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-g]indole.

Molecular Properties

Compound Name2-(4-bromophenyl)triphenylene;9-(3,5-diphenylphenyl)-1H-[1]benzothiolo[3,2-g]indole;9-(3,5-diphenylphenyl)-1-(4-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-g]indole
PubChem CID161474314
Molecular FormulaC112H71BrN2S2
Molecular Weight1588.85 g/mol
Exact Mass1586.42
IUPAC Name2-(4-bromophenyl)triphenylene;9-(3,5-diphenylphenyl)-1H-[1]benzothiolo[3,2-g]indole;9-(3,5-diphenylphenyl)-1-(4-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-g]indole
SMILESBrc1ccc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc4c3sc3c4ccc4cc[nH]c43)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc4c3sc3c4ccc4ccn(-c5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5)c43)c2)cc1
InChIInChI=1S/C56H35NS.C32H21NS.C24H15Br/c1-3-12-36(13-4-1)41-32-42(37-14-5-2-6-15-37)34-43(33-41)45-20-11-21-51-52-29-24-39-30-31-57(54(39)56(52)58-55(45)51)44-26-22-38(23-27-44)40-25-28-50-48-18-8-7-16-46(48)47-17-9-10-19-49(47)53(50)35-40;1-3-8-21(9-4-1)24-18-25(22-10-5-2-6-11-22)20-26(19-24)27-12-7-13-28-29-15-14-23-16-17-33-30(23)32(29)34-31(27)28;25-18-12-9-16(10-13-18)17-11-14-23-21-7-2-1-5-19(21)20-6-3-4-8-22(20)24(23)15-17/h1-35H;1-20,33H;1-15H
InChIKeyWDMXYBHHKUWLIX-UHFFFAOYSA-N
XLogP33.24
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001588.85
LogP ≤ 533.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-bromophenyl)triphenylene;9-(3,5-diphenylphenyl)-1H-[1]benzothiolo[3,2-g]indole;9-(3,5-diphenylphenyl)-1-(4-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-g]indole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)triphenylene;9-(3,5-diphenylphenyl)-1H-[1]benzothiolo[3,2-g]indole;9-(3,5-diphenylphenyl)-1-(4-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-g]indole?
The IUPAC name of 2-(4-bromophenyl)triphenylene;9-(3,5-diphenylphenyl)-1H-[1]benzothiolo[3,2-g]indole;9-(3,5-diphenylphenyl)-1-(4-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-g]indole (CID 161474314) is 2-(4-bromophenyl)triphenylene;9-(3,5-diphenylphenyl)-1H-[1]benzothiolo[3,2-g]indole;9-(3,5-diphenylphenyl)-1-(4-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-g]indole.
What is the SMILES notation for 2-(4-bromophenyl)triphenylene;9-(3,5-diphenylphenyl)-1H-[1]benzothiolo[3,2-g]indole;9-(3,5-diphenylphenyl)-1-(4-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-g]indole?
The canonical SMILES for 2-(4-bromophenyl)triphenylene;9-(3,5-diphenylphenyl)-1H-[1]benzothiolo[3,2-g]indole;9-(3,5-diphenylphenyl)-1-(4-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-g]indole is Brc1ccc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc4c3sc3c4ccc4cc[nH]c43)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc4c3sc3c4ccc4ccn(-c5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5)c43)c2)cc1.
What is the InChIKey of 2-(4-bromophenyl)triphenylene;9-(3,5-diphenylphenyl)-1H-[1]benzothiolo[3,2-g]indole;9-(3,5-diphenylphenyl)-1-(4-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-g]indole?
The InChIKey is WDMXYBHHKUWLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35NS.C32H21NS.C24H15Br/c1-3-12-36(13-4-1)41-32-42(37-14-5-2-6-15-37)34-43(33-41)45-20-11-21-51-52-29-24-39-30-31-57(54(39)56(52)58-55(45)51)44-26-22-38(23-27-44)40-25-28-50-48-18-8-7-16-46(48)47-17-9-10-19-49(47)53(50)35-40;1-3-8-21(9-4-1)24-18-25(22-10-5-2-6-11-22)20-26(19-24)27-12-7-13-28-29-15-14-23-16-17-33-30(23)32(29)34-31(27)28;25-18-12-9-16(10-13-18)17-11-14-23-21-7-2-1-5-19(21)20-6-3-4-8-22(20)24(23)15-17/h1-35H;1-20,33H;1-15H.
What are the key properties of 2-(4-bromophenyl)triphenylene;9-(3,5-diphenylphenyl)-1H-[1]benzothiolo[3,2-g]indole;9-(3,5-diphenylphenyl)-1-(4-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-g]indole?
2-(4-bromophenyl)triphenylene;9-(3,5-diphenylphenyl)-1H-[1]benzothiolo[3,2-g]indole;9-(3,5-diphenylphenyl)-1-(4-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-g]indole has a molecular weight of 1588.85 g/mol, XLogP of 33.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)triphenylene;9-(3,5-diphenylphenyl)-1H-[1]benzothiolo[3,2-g]indole;9-(3,5-diphenylphenyl)-1-(4-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-g]indole is sourced from PubChem (CID 161474314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).