2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene

C42H26S2 — CID 88923210

IUPAC2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene
SMILESc1ccc(-c2ccc3c4ccc(-c5ccc(-c6ccc7c(c6)Sc6ccccc6S7)cc5)cc4c4ccccc4c3c2)cc1
InChIInChI=1S/C42H26S2/c1-2-8-27(9-3-1)30-18-21-35-36-22-19-31(25-38(36)34-11-5-4-10-33(34)37(35)24-30)28-14-16-29(17-15-28)32-20-23-41-42(26-32)44-40-13-7-6-12-39(40)43-41/h1-26H
InChIKeyKWGBHMIJOWKMSF-UHFFFAOYSA-N
MW594.80 g/mol
LogP12.76
Rot. Bonds3

About 2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene

2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene (PubChem CID 88923210) has the molecular formula C42H26S2 and a molecular weight of 594.80 g/mol. Its IUPAC name is 2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene.

Molecular Properties

Compound Name2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene
PubChem CID88923210
Molecular FormulaC42H26S2
Molecular Weight594.80 g/mol
Exact Mass594.15
IUPAC Name2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene
SMILESc1ccc(-c2ccc3c4ccc(-c5ccc(-c6ccc7c(c6)Sc6ccccc6S7)cc5)cc4c4ccccc4c3c2)cc1
InChIInChI=1S/C42H26S2/c1-2-8-27(9-3-1)30-18-21-35-36-22-19-31(25-38(36)34-11-5-4-10-33(34)37(35)24-30)28-14-16-29(17-15-28)32-20-23-41-42(26-32)44-40-13-7-6-12-39(40)43-41/h1-26H
InChIKeyKWGBHMIJOWKMSF-UHFFFAOYSA-N
XLogP12.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.80
LogP ≤ 512.76
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-triphenylen-2-ylphenyl)thianthrene
CID 129224061
8-[3-[3-phenyl-5-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-[1,4]benzodithiino[2,3-b]pyridine
CID 169291446
2-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine
CID 88923670
2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene
CID 167425355
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
2-[3-[3-(3-phenylphenyl)phenyl]-5-[3-(4-phenylphenyl)phenyl]phenyl]triphenylene
CID 167425257
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
5,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaene
CID 118860906
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-[10-(4-phenylphenyl)anthracen-9-yl]triphenylene
CID 59583037
4-thianthren-2-yl-2-triphenylen-2-ylpyrimidine
CID 129223929
2-phenyl-8-[7-(8-phenyldibenzothiophen-2-yl)triphenylen-2-yl]dibenzothiophene
CID 144568506

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene?
The IUPAC name of 2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene (CID 88923210) is 2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene.
What is the SMILES notation for 2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene?
The canonical SMILES for 2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene is c1ccc(-c2ccc3c4ccc(-c5ccc(-c6ccc7c(c6)Sc6ccccc6S7)cc5)cc4c4ccccc4c3c2)cc1.
What is the InChIKey of 2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene?
The InChIKey is KWGBHMIJOWKMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26S2/c1-2-8-27(9-3-1)30-18-21-35-36-22-19-31(25-38(36)34-11-5-4-10-33(34)37(35)24-30)28-14-16-29(17-15-28)32-20-23-41-42(26-32)44-40-13-7-6-12-39(40)43-41/h1-26H.
What are the key properties of 2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene?
2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene has a molecular weight of 594.80 g/mol, XLogP of 12.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene is sourced from PubChem (CID 88923210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).