10-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[b][1,4]benzothiaphosphinine 10-oxide

C42H27OPS — CID 153291945

IUPAC10-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[b][1,4]benzothiaphosphinine 10-oxide
SMILESO=P1(c2ccccc2)c2ccccc2Sc2ccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cc21
InChIInChI=1S/C42H27OPS/c43-44(32-13-2-1-3-14-32)39-19-8-9-20-41(39)45-42-24-22-31(27-40(42)44)29-12-10-11-28(25-29)30-21-23-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)38(37)26-30/h1-27H
InChIKeyGJHPREQBSNKSBQ-UHFFFAOYSA-N
MW610.72 g/mol
LogP10.58
Rot. Bonds3

About 10-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[b][1,4]benzothiaphosphinine 10-oxide

10-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[b][1,4]benzothiaphosphinine 10-oxide (PubChem CID 153291945) has the molecular formula C42H27OPS and a molecular weight of 610.72 g/mol. Its IUPAC name is 10-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[b][1,4]benzothiaphosphinine 10-oxide.

Molecular Properties

Compound Name10-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[b][1,4]benzothiaphosphinine 10-oxide
PubChem CID153291945
Molecular FormulaC42H27OPS
Molecular Weight610.72 g/mol
Exact Mass610.15
IUPAC Name10-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[b][1,4]benzothiaphosphinine 10-oxide
SMILESO=P1(c2ccccc2)c2ccccc2Sc2ccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cc21
InChIInChI=1S/C42H27OPS/c43-44(32-13-2-1-3-14-32)39-19-8-9-20-41(39)45-42-24-22-31(27-40(42)44)29-12-10-11-28(25-29)30-21-23-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)38(37)26-30/h1-27H
InChIKeyGJHPREQBSNKSBQ-UHFFFAOYSA-N
XLogP10.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylbenzo[b][1,4]benzothiaphosphinine 10-oxide
CID 153291853
2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene
CID 88923210
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
2-(4-triphenylen-2-ylphenyl)thianthrene
CID 129224061
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
2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene
CID 167425355
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
3-(3-carbazol-9-ylphenyl)-6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide
CID 154599594
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
2,4-bis(3-phenylphenyl)-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118545362

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[b][1,4]benzothiaphosphinine 10-oxide?
The IUPAC name of 10-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[b][1,4]benzothiaphosphinine 10-oxide (CID 153291945) is 10-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[b][1,4]benzothiaphosphinine 10-oxide.
What is the SMILES notation for 10-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[b][1,4]benzothiaphosphinine 10-oxide?
The canonical SMILES for 10-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[b][1,4]benzothiaphosphinine 10-oxide is O=P1(c2ccccc2)c2ccccc2Sc2ccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cc21.
What is the InChIKey of 10-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[b][1,4]benzothiaphosphinine 10-oxide?
The InChIKey is GJHPREQBSNKSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27OPS/c43-44(32-13-2-1-3-14-32)39-19-8-9-20-41(39)45-42-24-22-31(27-40(42)44)29-12-10-11-28(25-29)30-21-23-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)38(37)26-30/h1-27H.
What are the key properties of 10-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[b][1,4]benzothiaphosphinine 10-oxide?
10-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[b][1,4]benzothiaphosphinine 10-oxide has a molecular weight of 610.72 g/mol, XLogP of 10.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[b][1,4]benzothiaphosphinine 10-oxide is sourced from PubChem (CID 153291945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).