2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene

C42H26S — CID 90295288

IUPAC2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
SMILESc1cc(-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)cc(-c2ccc3sc4ccccc4c3c2)c1
InChIInChI=1S/C42H26S/c1-2-15-35-33(13-1)34-14-3-4-16-36(34)39-25-31(19-21-37(35)39)29-11-7-9-27(23-29)28-10-8-12-30(24-28)32-20-22-42-40(26-32)38-17-5-6-18-41(38)43-42/h1-26H
InChIKeyRAWAEVOAJMWTQG-UHFFFAOYSA-N
MW562.74 g/mol
LogP12.52
Rot. Bonds3

About 2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene

2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene (PubChem CID 90295288) has the molecular formula C42H26S and a molecular weight of 562.74 g/mol. Its IUPAC name is 2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene.

Molecular Properties

Compound Name2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
PubChem CID90295288
Molecular FormulaC42H26S
Molecular Weight562.74 g/mol
Exact Mass562.18
IUPAC Name2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
SMILESc1cc(-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)cc(-c2ccc3sc4ccccc4c3c2)c1
InChIInChI=1S/C42H26S/c1-2-15-35-33(13-1)34-14-3-4-16-36(34)39-25-31(19-21-37(35)39)29-11-7-9-27(23-29)28-10-8-12-30(24-28)32-20-22-42-40(26-32)38-17-5-6-18-41(38)43-42/h1-26H
InChIKeyRAWAEVOAJMWTQG-UHFFFAOYSA-N
XLogP12.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703
2-phenyl-8-[7-(8-phenyldibenzothiophen-2-yl)triphenylen-2-yl]dibenzothiophene
CID 144568506
20-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 155006729
10-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 88858573
2-[10-[3-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 153438373
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline
CID 118214585
2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene
CID 59745938
2-(40-tetradecacyclo[42.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.038,43.046,59.047,52.053,58]hexaconta-1(44),2(19),3,5,7,9,11,13,15,17,20(37),21,23,25,27,29,31,33,35,38(43),39,41,45,47,49,51,53,55,57,59-triacontaenyl)dibenzothiophene
CID 134429068
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118640902
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261318
2,4-bis(3-dibenzothiophen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163871396

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene?
The IUPAC name of 2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene (CID 90295288) is 2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene.
What is the SMILES notation for 2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene?
The canonical SMILES for 2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene is c1cc(-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)cc(-c2ccc3sc4ccccc4c3c2)c1.
What is the InChIKey of 2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene?
The InChIKey is RAWAEVOAJMWTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26S/c1-2-15-35-33(13-1)34-14-3-4-16-36(34)39-25-31(19-21-37(35)39)29-11-7-9-27(23-29)28-10-8-12-30(24-28)32-20-22-42-40(26-32)38-17-5-6-18-41(38)43-42/h1-26H.
What are the key properties of 2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene?
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene has a molecular weight of 562.74 g/mol, XLogP of 12.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene is sourced from PubChem (CID 90295288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).