10-(8-bromo-1-phenyldibenzothiophen-2-yl)benzo[h]quinoline

C31H18BrNS — CID 146300818

IUPAC10-(8-bromo-1-phenyldibenzothiophen-2-yl)benzo[h]quinoline
SMILESBrc1ccc2sc3ccc(-c4cccc5ccc6cccnc6c45)c(-c4ccccc4)c3c2c1
InChIInChI=1S/C31H18BrNS/c32-22-13-15-26-25(18-22)30-27(34-26)16-14-24(28(30)19-6-2-1-3-7-19)23-10-4-8-20-11-12-21-9-5-17-33-31(21)29(20)23/h1-18H
InChIKeyXQWUETVMSBJHPU-UHFFFAOYSA-N
MW516.46 g/mol
LogP9.85
Rot. Bonds2

About 10-(8-bromo-1-phenyldibenzothiophen-2-yl)benzo[h]quinoline

10-(8-bromo-1-phenyldibenzothiophen-2-yl)benzo[h]quinoline (PubChem CID 146300818) has the molecular formula C31H18BrNS and a molecular weight of 516.46 g/mol. Its IUPAC name is 10-(8-bromo-1-phenyldibenzothiophen-2-yl)benzo[h]quinoline.

Molecular Properties

Compound Name10-(8-bromo-1-phenyldibenzothiophen-2-yl)benzo[h]quinoline
PubChem CID146300818
Molecular FormulaC31H18BrNS
Molecular Weight516.46 g/mol
Exact Mass515.03
IUPAC Name10-(8-bromo-1-phenyldibenzothiophen-2-yl)benzo[h]quinoline
SMILESBrc1ccc2sc3ccc(-c4cccc5ccc6cccnc6c45)c(-c4ccccc4)c3c2c1
InChIInChI=1S/C31H18BrNS/c32-22-13-15-26-25(18-22)30-27(34-26)16-14-24(28(30)19-6-2-1-3-7-19)23-10-4-8-20-11-12-21-9-5-17-33-31(21)29(20)23/h1-18H
InChIKeyXQWUETVMSBJHPU-UHFFFAOYSA-N
XLogP9.85
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.46
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzo[h]quinolin-10-yl-5-bromoaniline
CID 129037776
10-(6-benzo[h]quinolin-10-yl-2,8-diphenyldibenzothiophen-4-yl)benzo[h]quinoline
CID 146300783
10-(6-phenyldibenzothiophen-4-yl)benzo[h]quinoline
CID 146300857
bis(2-(8-bromodibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine);ethane
CID 145007107
10-[8-(3-triphenylen-2-ylphenyl)dibenzothiophen-1-yl]benzo[h][1,6]naphthyridine
CID 146300765
2-phenyl-9-(9-quinolin-7-yldibenzothiophen-2-yl)-1,10-phenanthroline
CID 153277474
2-(9-isoquinolin-5-yldibenzothiophen-2-yl)-1,10-phenanthroline
CID 153277511
8-bromo-1-dibenzothiophen-3-yldibenzothiophene
CID 170180168
4-(8-benzo[h]quinolin-9-yldibenzothiophen-1-yl)benzonitrile
CID 146210880
8-[4-phenyl-6-[6-(4-phenyl-6-quinolin-8-yl-1,3,5-triazin-2-yl)pyren-1-yl]-1,3,5-triazin-2-yl]quinoline
CID 146230600
2-[9-(4-diphenylphosphorylphenyl)dibenzothiophen-2-yl]-1,10-phenanthroline
CID 142462478
3-[5-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-f]quinoline
CID 138739195

Frequently Asked Questions

What is the IUPAC name of 10-(8-bromo-1-phenyldibenzothiophen-2-yl)benzo[h]quinoline?
The IUPAC name of 10-(8-bromo-1-phenyldibenzothiophen-2-yl)benzo[h]quinoline (CID 146300818) is 10-(8-bromo-1-phenyldibenzothiophen-2-yl)benzo[h]quinoline.
What is the SMILES notation for 10-(8-bromo-1-phenyldibenzothiophen-2-yl)benzo[h]quinoline?
The canonical SMILES for 10-(8-bromo-1-phenyldibenzothiophen-2-yl)benzo[h]quinoline is Brc1ccc2sc3ccc(-c4cccc5ccc6cccnc6c45)c(-c4ccccc4)c3c2c1.
What is the InChIKey of 10-(8-bromo-1-phenyldibenzothiophen-2-yl)benzo[h]quinoline?
The InChIKey is XQWUETVMSBJHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18BrNS/c32-22-13-15-26-25(18-22)30-27(34-26)16-14-24(28(30)19-6-2-1-3-7-19)23-10-4-8-20-11-12-21-9-5-17-33-31(21)29(20)23/h1-18H.
What are the key properties of 10-(8-bromo-1-phenyldibenzothiophen-2-yl)benzo[h]quinoline?
10-(8-bromo-1-phenyldibenzothiophen-2-yl)benzo[h]quinoline has a molecular weight of 516.46 g/mol, XLogP of 9.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(8-bromo-1-phenyldibenzothiophen-2-yl)benzo[h]quinoline is sourced from PubChem (CID 146300818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).