2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-7-phenylxanthen-9-one

C43H26O2S — CID 177106363

IUPAC2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-7-phenylxanthen-9-one
SMILESO=c1c2cc(-c3ccccc3)ccc2oc2ccc(-c3cccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)c3)cc12
InChIInChI=1S/C43H26O2S/c44-42-37-25-31(27-9-2-1-3-10-27)19-21-39(37)45-40-22-20-32(26-38(40)42)29-12-6-11-28(23-29)30-13-7-14-33(24-30)34-16-8-17-36-35-15-4-5-18-41(35)46-43(34)36/h1-26H
InChIKeyBVPVUVRPFBUZDT-UHFFFAOYSA-N
MW606.75 g/mol
LogP11.98
Rot. Bonds4

About 2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-7-phenylxanthen-9-one

2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-7-phenylxanthen-9-one (PubChem CID 177106363) has the molecular formula C43H26O2S and a molecular weight of 606.75 g/mol. Its IUPAC name is 2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-7-phenylxanthen-9-one.

Molecular Properties

Compound Name2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-7-phenylxanthen-9-one
PubChem CID177106363
Molecular FormulaC43H26O2S
Molecular Weight606.75 g/mol
Exact Mass606.17
IUPAC Name2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-7-phenylxanthen-9-one
SMILESO=c1c2cc(-c3ccccc3)ccc2oc2ccc(-c3cccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)c3)cc12
InChIInChI=1S/C43H26O2S/c44-42-37-25-31(27-9-2-1-3-10-27)19-21-39(37)45-40-22-20-32(26-38(40)42)29-12-6-11-28(23-29)30-13-7-14-33(24-30)34-16-8-17-36-35-15-4-5-18-41(35)46-43(34)36/h1-26H
InChIKeyBVPVUVRPFBUZDT-UHFFFAOYSA-N
XLogP11.98
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.75
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-dibenzothiophen-4-yldibenzofuran
CID 137466632
2,11-di(dibenzothiophen-4-yl)chromeno[2,3-a]xanthene-8,14-dione
CID 170440820
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
2-dibenzofuran-3-yl-4-(3-dibenzothiophen-4-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 139404336
N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 118428221
2-dibenzothiophen-4-yl-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166952521
4-[3-(4-dibenzofuran-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine
CID 171584514
4-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene;2-phenyl-8-triphenylen-2-yldibenzofuran;4-phenyl-6-triphenylen-2-yldibenzofuran;4-phenyl-6-triphenylen-2-yldibenzothiophene;2-triphenylen-2-yldibenzofuran
CID 158113882
4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578992
4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485304
2-[2-(3-dibenzothiophen-4-ylphenyl)-5-phenylphenyl]-4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 139549065
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-7-phenylxanthen-9-one?
The IUPAC name of 2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-7-phenylxanthen-9-one (CID 177106363) is 2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-7-phenylxanthen-9-one.
What is the SMILES notation for 2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-7-phenylxanthen-9-one?
The canonical SMILES for 2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-7-phenylxanthen-9-one is O=c1c2cc(-c3ccccc3)ccc2oc2ccc(-c3cccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)c3)cc12.
What is the InChIKey of 2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-7-phenylxanthen-9-one?
The InChIKey is BVPVUVRPFBUZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26O2S/c44-42-37-25-31(27-9-2-1-3-10-27)19-21-39(37)45-40-22-20-32(26-38(40)42)29-12-6-11-28(23-29)30-13-7-14-33(24-30)34-16-8-17-36-35-15-4-5-18-41(35)46-43(34)36/h1-26H.
What are the key properties of 2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-7-phenylxanthen-9-one?
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-7-phenylxanthen-9-one has a molecular weight of 606.75 g/mol, XLogP of 11.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-7-phenylxanthen-9-one is sourced from PubChem (CID 177106363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).