2-(4-triphenylen-2-ylphenyl)thianthrene

C36H22S2 — CID 129224061

IUPAC2-(4-triphenylen-2-ylphenyl)thianthrene
SMILESc1ccc2c(c1)Sc1ccc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)cc1S2
InChIInChI=1S/C36H22S2/c1-2-9-29-27(7-1)28-8-3-4-10-30(28)32-21-25(17-19-31(29)32)23-13-15-24(16-14-23)26-18-20-35-36(22-26)38-34-12-6-5-11-33(34)37-35/h1-22H
InChIKeyBRHAQZREINWBIB-UHFFFAOYSA-N
MW518.71 g/mol
LogP11.10
Rot. Bonds2

About 2-(4-triphenylen-2-ylphenyl)thianthrene

2-(4-triphenylen-2-ylphenyl)thianthrene (PubChem CID 129224061) has the molecular formula C36H22S2 and a molecular weight of 518.71 g/mol. Its IUPAC name is 2-(4-triphenylen-2-ylphenyl)thianthrene.

Molecular Properties

Compound Name2-(4-triphenylen-2-ylphenyl)thianthrene
PubChem CID129224061
Molecular FormulaC36H22S2
Molecular Weight518.71 g/mol
Exact Mass518.12
IUPAC Name2-(4-triphenylen-2-ylphenyl)thianthrene
SMILESc1ccc2c(c1)Sc1ccc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)cc1S2
InChIInChI=1S/C36H22S2/c1-2-9-29-27(7-1)28-8-3-4-10-30(28)32-21-25(17-19-31(29)32)23-13-15-24(16-14-23)26-18-20-35-36(22-26)38-34-12-6-5-11-33(34)37-35/h1-22H
InChIKeyBRHAQZREINWBIB-UHFFFAOYSA-N
XLogP11.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.71
LogP ≤ 511.10
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-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene
CID 88923210
8-[3-[3-phenyl-5-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-[1,4]benzodithiino[2,3-b]pyridine
CID 169291446
4-thianthren-2-yl-2-triphenylen-2-ylpyrimidine
CID 129223929
2-anthracen-9-ylthianthrene
CID 132527057
2-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine
CID 88923670
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-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene
CID 167425355
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-[3-(3-phenylphenyl)phenyl]-5-[3-(4-phenylphenyl)phenyl]phenyl]triphenylene
CID 167425257
9-phenyl-2-[7-(9-phenylcarbazol-2-yl)thianthren-2-yl]carbazole
CID 156634440
2-(4-anthracen-9-ylphenyl)triphenylene
CID 165006597

Frequently Asked Questions

What is the IUPAC name of 2-(4-triphenylen-2-ylphenyl)thianthrene?
The IUPAC name of 2-(4-triphenylen-2-ylphenyl)thianthrene (CID 129224061) is 2-(4-triphenylen-2-ylphenyl)thianthrene.
What is the SMILES notation for 2-(4-triphenylen-2-ylphenyl)thianthrene?
The canonical SMILES for 2-(4-triphenylen-2-ylphenyl)thianthrene is c1ccc2c(c1)Sc1ccc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)cc1S2.
What is the InChIKey of 2-(4-triphenylen-2-ylphenyl)thianthrene?
The InChIKey is BRHAQZREINWBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22S2/c1-2-9-29-27(7-1)28-8-3-4-10-30(28)32-21-25(17-19-31(29)32)23-13-15-24(16-14-23)26-18-20-35-36(22-26)38-34-12-6-5-11-33(34)37-35/h1-22H.
What are the key properties of 2-(4-triphenylen-2-ylphenyl)thianthrene?
2-(4-triphenylen-2-ylphenyl)thianthrene has a molecular weight of 518.71 g/mol, XLogP of 11.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-triphenylen-2-ylphenyl)thianthrene is sourced from PubChem (CID 129224061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).