4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene

C38H24S — CID 87423549

IUPAC4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene
SMILESc1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C38H24S/c1-2-15-30-29(10-1)24-36(33-17-4-3-16-32(30)33)28-14-8-12-26(23-28)25-11-7-13-27(22-25)31-19-9-20-35-34-18-5-6-21-37(34)39-38(31)35/h1-24H
InChIKeyNKHSXZJAUZUJHT-UHFFFAOYSA-N
MW512.68 g/mol
LogP11.36
Rot. Bonds3

About 4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene

4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene (PubChem CID 87423549) has the molecular formula C38H24S and a molecular weight of 512.68 g/mol. Its IUPAC name is 4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene.

Molecular Properties

Compound Name4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene
PubChem CID87423549
Molecular FormulaC38H24S
Molecular Weight512.68 g/mol
Exact Mass512.16
IUPAC Name4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene
SMILESc1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C38H24S/c1-2-15-30-29(10-1)24-36(33-17-4-3-16-32(30)33)28-14-8-12-26(23-28)25-11-7-13-27(22-25)31-19-9-20-35-34-18-5-6-21-37(34)39-38(31)35/h1-24H
InChIKeyNKHSXZJAUZUJHT-UHFFFAOYSA-N
XLogP11.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3-phenanthren-9-ylphenyl)dibenzothiophene;4-[4-[3-[3-(3-phenanthren-9-ylphenyl)phenyl]phenyl]phenyl]dibenzothiophene;4-[4-[3-[3-(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenyl]dibenzothiophene
CID 157203788
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
2-dibenzothiophen-4-yl-4-(3-naphthalen-1-ylphenyl)-6-(3-phenanthren-9-ylphenyl)-1,3,5-triazine
CID 155481419
2-dibenzothiophen-4-yl-4-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-1,3,5-triazine
CID 139441740
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240
2-(3-dibenzothiophen-4-ylphenyl)-8-(3-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine;2-(3-dibenzothiophen-4-ylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 157363541
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-2-phenylpyrimidine
CID 171583781
21-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene
CID 139337392
4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzothiophene
CID 87688457
3-dibenzothiophen-4-yl-9-(4-phenanthren-9-ylphenyl)carbazole
CID 87156674

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene?
The IUPAC name of 4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene (CID 87423549) is 4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene.
What is the SMILES notation for 4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene?
The canonical SMILES for 4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene is c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cc3ccccc3c3ccccc23)c1.
What is the InChIKey of 4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene?
The InChIKey is NKHSXZJAUZUJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24S/c1-2-15-30-29(10-1)24-36(33-17-4-3-16-32(30)33)28-14-8-12-26(23-28)25-11-7-13-27(22-25)31-19-9-20-35-34-18-5-6-21-37(34)39-38(31)35/h1-24H.
What are the key properties of 4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene?
4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene has a molecular weight of 512.68 g/mol, XLogP of 11.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene is sourced from PubChem (CID 87423549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).