8-[3-[3-phenyl-5-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-[1,4]benzodithiino[2,3-b]pyridine

C53H33NS2 — CID 169291446

IUPAC8-[3-[3-phenyl-5-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-[1,4]benzodithiino[2,3-b]pyridine
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc5c(c4)Sc4ncccc4S5)c3)cc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)cc1
InChIInChI=1S/C53H33NS2/c1-2-11-34(12-3-1)41-29-42(31-43(30-41)38-16-9-14-36(28-38)40-23-25-50-52(33-40)56-53-51(55-50)21-10-26-54-53)37-15-8-13-35(27-37)39-22-24-48-46-19-5-4-17-44(46)45-18-6-7-20-47(45)49(48)32-39/h1-33H
InChIKeyORKGSYQQEPRLQQ-UHFFFAOYSA-N
MW747.99 g/mol
LogP15.49
Rot. Bonds5

About 8-[3-[3-phenyl-5-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-[1,4]benzodithiino[2,3-b]pyridine

8-[3-[3-phenyl-5-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-[1,4]benzodithiino[2,3-b]pyridine (PubChem CID 169291446) has the molecular formula C53H33NS2 and a molecular weight of 747.99 g/mol. Its IUPAC name is 8-[3-[3-phenyl-5-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-[1,4]benzodithiino[2,3-b]pyridine.

Molecular Properties

Compound Name8-[3-[3-phenyl-5-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-[1,4]benzodithiino[2,3-b]pyridine
PubChem CID169291446
Molecular FormulaC53H33NS2
Molecular Weight747.99 g/mol
Exact Mass747.21
IUPAC Name8-[3-[3-phenyl-5-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-[1,4]benzodithiino[2,3-b]pyridine
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc5c(c4)Sc4ncccc4S5)c3)cc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)cc1
InChIInChI=1S/C53H33NS2/c1-2-11-34(12-3-1)41-29-42(31-43(30-41)38-16-9-14-36(28-38)40-23-25-50-52(33-40)56-53-51(55-50)21-10-26-54-53)37-15-8-13-35(27-37)39-22-24-48-46-19-5-4-17-44(46)45-18-6-7-20-47(45)49(48)32-39/h1-33H
InChIKeyORKGSYQQEPRLQQ-UHFFFAOYSA-N
XLogP15.49
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.99
LogP ≤ 515.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-[3-[3-phenyl-5-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-[1,4]benzodithiino[2,3-b]pyridine with MolForge

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Related Compounds

2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene
CID 88923210
2-(4-triphenylen-2-ylphenyl)thianthrene
CID 129224061
5-[3-(3-triphenylen-2-ylphenyl)phenyl]-8,14,22-trithia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 153293358
2-[3-[3-(3-phenylphenyl)phenyl]-5-[3-(4-phenylphenyl)phenyl]phenyl]triphenylene
CID 167425257
2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene
CID 167425355
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
2-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;2-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene
CID 159067365
2-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine
CID 88923670
3-(3-phenylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline
CID 135215089
4-thianthren-2-yl-2-triphenylen-2-ylpyrimidine
CID 129223929
2-(3-triphenylen-2-ylphenyl)pyrimidine
CID 158485358
5-[3-(3-deuterio-5-triphenylen-2-ylphenyl)phenyl]-8,14,22-trithia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 153293422

Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-phenyl-5-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-[1,4]benzodithiino[2,3-b]pyridine?
The IUPAC name of 8-[3-[3-phenyl-5-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-[1,4]benzodithiino[2,3-b]pyridine (CID 169291446) is 8-[3-[3-phenyl-5-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-[1,4]benzodithiino[2,3-b]pyridine.
What is the SMILES notation for 8-[3-[3-phenyl-5-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-[1,4]benzodithiino[2,3-b]pyridine?
The canonical SMILES for 8-[3-[3-phenyl-5-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-[1,4]benzodithiino[2,3-b]pyridine is c1ccc(-c2cc(-c3cccc(-c4ccc5c(c4)Sc4ncccc4S5)c3)cc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)cc1.
What is the InChIKey of 8-[3-[3-phenyl-5-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-[1,4]benzodithiino[2,3-b]pyridine?
The InChIKey is ORKGSYQQEPRLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33NS2/c1-2-11-34(12-3-1)41-29-42(31-43(30-41)38-16-9-14-36(28-38)40-23-25-50-52(33-40)56-53-51(55-50)21-10-26-54-53)37-15-8-13-35(27-37)39-22-24-48-46-19-5-4-17-44(46)45-18-6-7-20-47(45)49(48)32-39/h1-33H.
What are the key properties of 8-[3-[3-phenyl-5-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-[1,4]benzodithiino[2,3-b]pyridine?
8-[3-[3-phenyl-5-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-[1,4]benzodithiino[2,3-b]pyridine has a molecular weight of 747.99 g/mol, XLogP of 15.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[3-phenyl-5-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-[1,4]benzodithiino[2,3-b]pyridine is sourced from PubChem (CID 169291446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).