2-bromo-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine

C40H23BrN2S — CID 163218510

IUPAC2-bromo-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
SMILESBrc1nc2c(nc1-c1ccccc1)sc1ccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cc12
InChIInChI=1S/C40H23BrN2S/c41-39-37(24-9-2-1-3-10-24)43-40-38(42-39)35-23-28(18-20-36(35)44-40)26-12-8-11-25(21-26)27-17-19-33-31-15-5-4-13-29(31)30-14-6-7-16-32(30)34(33)22-27/h1-23H
InChIKeyLHMHQJVDSYWBEE-UHFFFAOYSA-N
MW643.61 g/mol
LogP12.07
Rot. Bonds3

About 2-bromo-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine

2-bromo-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 163218510) has the molecular formula C40H23BrN2S and a molecular weight of 643.61 g/mol. Its IUPAC name is 2-bromo-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2-bromo-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
PubChem CID163218510
Molecular FormulaC40H23BrN2S
Molecular Weight643.61 g/mol
Exact Mass642.08
IUPAC Name2-bromo-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
SMILESBrc1nc2c(nc1-c1ccccc1)sc1ccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cc12
InChIInChI=1S/C40H23BrN2S/c41-39-37(24-9-2-1-3-10-24)43-40-38(42-39)35-23-28(18-20-36(35)44-40)26-12-8-11-25(21-26)27-17-19-33-31-15-5-4-13-29(31)30-14-6-7-16-32(30)34(33)22-27/h1-23H
InChIKeyLHMHQJVDSYWBEE-UHFFFAOYSA-N
XLogP12.07
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.61
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,9-bis(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]quinoxaline
CID 134273564
2-(9,9-dimethylfluoren-2-yl)-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 163218384
5-[3-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 155018795
4-phenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229311
2-chloro-4-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130210819
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703
2-phenyl-8-[7-(8-phenyldibenzothiophen-2-yl)triphenylen-2-yl]dibenzothiophene
CID 144568506
3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine
CID 59413763
19-(3-carbazol-9-ylphenyl)-5,10-diphenyl-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8(13),9,11,15,17(22),18,20,24-dodecaene
CID 139337210
2-[3-(2,6-diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210726
6-[3-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349922

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The IUPAC name of 2-bromo-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine (CID 163218510) is 2-bromo-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine.
What is the SMILES notation for 2-bromo-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The canonical SMILES for 2-bromo-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine is Brc1nc2c(nc1-c1ccccc1)sc1ccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cc12.
What is the InChIKey of 2-bromo-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The InChIKey is LHMHQJVDSYWBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23BrN2S/c41-39-37(24-9-2-1-3-10-24)43-40-38(42-39)35-23-28(18-20-36(35)44-40)26-12-8-11-25(21-26)27-17-19-33-31-15-5-4-13-29(31)30-14-6-7-16-32(30)34(33)22-27/h1-23H.
What are the key properties of 2-bromo-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
2-bromo-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 643.61 g/mol, XLogP of 12.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 163218510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).