2-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine

C42H26OS — CID 88923670

IUPAC2-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)Sc3ccccc3O4)cc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)cc1
InChIInChI=1S/C42H26OS/c1-2-10-27(11-3-1)30-22-31(24-32(23-30)29-19-21-40-42(26-29)44-41-17-9-8-16-39(41)43-40)28-18-20-37-35-14-5-4-12-33(35)34-13-6-7-15-36(34)38(37)25-28/h1-26H
InChIKeySCIHFKXMFIMCPY-UHFFFAOYSA-N
MW578.74 g/mol
LogP12.40
Rot. Bonds3

About 2-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine

2-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine (PubChem CID 88923670) has the molecular formula C42H26OS and a molecular weight of 578.74 g/mol. Its IUPAC name is 2-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine.

Molecular Properties

Compound Name2-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine
PubChem CID88923670
Molecular FormulaC42H26OS
Molecular Weight578.74 g/mol
Exact Mass578.17
IUPAC Name2-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)Sc3ccccc3O4)cc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)cc1
InChIInChI=1S/C42H26OS/c1-2-10-27(11-3-1)30-22-31(24-32(23-30)29-19-21-40-42(26-29)44-41-17-9-8-16-39(41)43-40)28-18-20-37-35-14-5-4-12-33(35)34-13-6-7-15-36(34)38(37)25-28/h1-26H
InChIKeySCIHFKXMFIMCPY-UHFFFAOYSA-N
XLogP12.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 512.40
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

6-phenyl-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
CID 10810089
5-phenoxathiin-2-yl-2-(7-phenyltriphenylen-2-yl)pyrimidine
CID 88923827
2-phenoxathiin-2-yl-6-triphenylen-2-ylpyridine
CID 88923267
2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene
CID 88923210
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-(4-triphenylen-2-ylphenyl)thianthrene
CID 129224061
1-[5-(10-phenyltriphenylen-2-yl)thiophen-2-yl]phenoxathiine
CID 129224032
2-[3-[3-(3-phenylphenyl)phenyl]-5-[3-(4-phenylphenyl)phenyl]phenyl]triphenylene
CID 167425257
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
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
8-[3-[3-phenyl-5-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-[1,4]benzodithiino[2,3-b]pyridine
CID 169291446

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine?
The IUPAC name of 2-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine (CID 88923670) is 2-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine.
What is the SMILES notation for 2-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine?
The canonical SMILES for 2-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine is c1ccc(-c2cc(-c3ccc4c(c3)Sc3ccccc3O4)cc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)cc1.
What is the InChIKey of 2-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine?
The InChIKey is SCIHFKXMFIMCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26OS/c1-2-10-27(11-3-1)30-22-31(24-32(23-30)29-19-21-40-42(26-29)44-41-17-9-8-16-39(41)43-40)28-18-20-37-35-14-5-4-12-33(35)34-13-6-7-15-36(34)38(37)25-28/h1-26H.
What are the key properties of 2-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine?
2-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine has a molecular weight of 578.74 g/mol, XLogP of 12.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine is sourced from PubChem (CID 88923670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).