4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzothiophene

C42H32S — CID 87688457

IUPAC4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzothiophene
SMILESCC(C)(C)c1ccc(-c2ccc3cc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4ccccc4c3c2)cc1
InChIInChI=1S/C42H32S/c1-42(2,3)32-23-21-27(22-24-32)30-19-20-31-26-38(34-9-4-5-10-35(34)39(31)25-30)29-17-15-28(16-18-29)33-12-8-13-37-36-11-6-7-14-40(36)43-41(33)37/h4-26H,1-3H3
InChIKeyOSBJUHWUXOHEPL-UHFFFAOYSA-N
MW568.79 g/mol
LogP12.66
Rot. Bonds3

About 4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzothiophene

4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzothiophene (PubChem CID 87688457) has the molecular formula C42H32S and a molecular weight of 568.79 g/mol. Its IUPAC name is 4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzothiophene.

Molecular Properties

Compound Name4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzothiophene
PubChem CID87688457
Molecular FormulaC42H32S
Molecular Weight568.79 g/mol
Exact Mass568.22
IUPAC Name4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzothiophene
SMILESCC(C)(C)c1ccc(-c2ccc3cc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4ccccc4c3c2)cc1
InChIInChI=1S/C42H32S/c1-42(2,3)32-23-21-27(22-24-32)30-19-20-31-26-38(34-9-4-5-10-35(34)39(31)25-30)29-17-15-28(16-18-29)33-12-8-13-37-36-11-6-7-14-40(36)43-41(33)37/h4-26H,1-3H3
InChIKeyOSBJUHWUXOHEPL-UHFFFAOYSA-N
XLogP12.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.79
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]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

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
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene;4,6-bis[4-(6-phenyldibenzothiophen-4-yl)phenyl]dibenzothiophene;10-(7-tert-butyltriphenylen-2-yl)naphtho[1,2-b][1]benzothiole;10-chrysen-2-ylnaphtho[1,2-b][1]benzothiole;10-chrysen-3-ylnaphtho[1,2-b][1]benzothiole;10-(4-phenanthren-3-ylphenyl)naphtho[1,2-b][1]benzothiole;10-triphenylen-2-ylnaphtho[1,2-b][1]benzothiole;10-(4-triphenylen-2-ylphenyl)naphtho[1,2-b][1]benzothiole
CID 159164531
4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene
CID 87423549
4-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenanthren-9-yl]phenyl]dibenzothiophene
CID 87688456
4-[4-[6-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalen-2-yl]phenyl]dibenzothiophene
CID 169293546
4-[4-[7-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]phenyl]dibenzothiophene
CID 169294074
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine
CID 142614490
3-dibenzothiophen-4-yl-9-(4-phenanthren-9-ylphenyl)carbazole
CID 87156674
3-tert-butyl-6-dibenzothiophen-4-yl-9H-carbazole
CID 66800641
5-(9-naphthalen-2-ylchrysen-3-yl)naphtho[1,2-b][1]benzothiole;5-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzothiole;5-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzothiole;5-[4-(3-triphenylen-2-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiole;5-[4-(4-triphenylen-2-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiole
CID 159374345
2,8-bis(4-tert-butylphenyl)-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;4-(4-phenanthren-9-ylphenyl)-2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
CID 158328183

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzothiophene?
The IUPAC name of 4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzothiophene (CID 87688457) is 4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzothiophene.
What is the SMILES notation for 4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzothiophene?
The canonical SMILES for 4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzothiophene is CC(C)(C)c1ccc(-c2ccc3cc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4ccccc4c3c2)cc1.
What is the InChIKey of 4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzothiophene?
The InChIKey is OSBJUHWUXOHEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32S/c1-42(2,3)32-23-21-27(22-24-32)30-19-20-31-26-38(34-9-4-5-10-35(34)39(31)25-30)29-17-15-28(16-18-29)33-12-8-13-37-36-11-6-7-14-40(36)43-41(33)37/h4-26H,1-3H3.
What are the key properties of 4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzothiophene?
4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzothiophene has a molecular weight of 568.79 g/mol, XLogP of 12.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzothiophene is sourced from PubChem (CID 87688457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).