2-[6-(3,5-ditert-butylphenyl)anthracen-2-yl]dibenzothiophene

C40H36S — CID 90262322

IUPAC2-[6-(3,5-ditert-butylphenyl)anthracen-2-yl]dibenzothiophene
SMILESCC(C)(C)c1cc(-c2ccc3cc4cc(-c5ccc6sc7ccccc7c6c5)ccc4cc3c2)cc(C(C)(C)C)c1
InChIInChI=1S/C40H36S/c1-39(2,3)33-21-32(22-34(24-33)40(4,5)6)28-14-13-27-18-30-17-25(11-12-26(30)19-31(27)20-28)29-15-16-38-36(23-29)35-9-7-8-10-37(35)41-38/h7-24H,1-6H3
InChIKeyFDMYRYVJXCEFAN-UHFFFAOYSA-N
MW548.80 g/mol
LogP12.29
Rot. Bonds2

About 2-[6-(3,5-ditert-butylphenyl)anthracen-2-yl]dibenzothiophene

2-[6-(3,5-ditert-butylphenyl)anthracen-2-yl]dibenzothiophene (PubChem CID 90262322) has the molecular formula C40H36S and a molecular weight of 548.80 g/mol. Its IUPAC name is 2-[6-(3,5-ditert-butylphenyl)anthracen-2-yl]dibenzothiophene.

Molecular Properties

Compound Name2-[6-(3,5-ditert-butylphenyl)anthracen-2-yl]dibenzothiophene
PubChem CID90262322
Molecular FormulaC40H36S
Molecular Weight548.80 g/mol
Exact Mass548.25
IUPAC Name2-[6-(3,5-ditert-butylphenyl)anthracen-2-yl]dibenzothiophene
SMILESCC(C)(C)c1cc(-c2ccc3cc4cc(-c5ccc6sc7ccccc7c6c5)ccc4cc3c2)cc(C(C)(C)C)c1
InChIInChI=1S/C40H36S/c1-39(2,3)33-21-32(22-34(24-33)40(4,5)6)28-14-13-27-18-30-17-25(11-12-26(30)19-31(27)20-28)29-15-16-38-36(23-29)35-9-7-8-10-37(35)41-38/h7-24H,1-6H3
InChIKeyFDMYRYVJXCEFAN-UHFFFAOYSA-N
XLogP12.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.80
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene
CID 139341252
2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]dibenzothiophene
CID 171056317
2,8-dinaphthalen-2-yldibenzothiophene
CID 58971417
[4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]phenyl]-trimethylsilane
CID 171056497
2,8-bis(3-naphthalen-2-yl-5-phenylphenyl)dibenzothiophene
CID 58971382
2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene
CID 121287508
1-tert-butyl-3-(8-tert-butyldibenzothiophen-3-yl)dibenzothiophene
CID 166787812
6-(10-naphthalen-2-ylanthracen-9-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122427429
2,8-bis(3-dibenzothiophen-4-ylphenyl)naphtho[2,3-b][1]benzothiole
CID 155277061
2-dibenzothiophen-2-yl-3-(4-naphthalen-2-ylphenyl)quinoxaline
CID 164956800
2-dibenzothiophen-2-yl-5-[7-[3-ethyl-5-(trifluoromethyl)phenyl]naphthalen-2-yl]pyridine
CID 170294100
2-[3-[9-(4-tert-butylphenyl)-10-phenylanthracen-2-yl]phenyl]dibenzothiophene;2-[3-(9,10-diphenylanthracen-2-yl)phenyl]dibenzothiophene;4-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2-naphthalen-2-yl-6-phenyl-8-(3-phenylphenyl)dibenzothiophene;2-[3-[9-(4-methylphenyl)-10-phenylanthracen-2-yl]phenyl]dibenzothiophene
CID 164977709

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-ditert-butylphenyl)anthracen-2-yl]dibenzothiophene?
The IUPAC name of 2-[6-(3,5-ditert-butylphenyl)anthracen-2-yl]dibenzothiophene (CID 90262322) is 2-[6-(3,5-ditert-butylphenyl)anthracen-2-yl]dibenzothiophene.
What is the SMILES notation for 2-[6-(3,5-ditert-butylphenyl)anthracen-2-yl]dibenzothiophene?
The canonical SMILES for 2-[6-(3,5-ditert-butylphenyl)anthracen-2-yl]dibenzothiophene is CC(C)(C)c1cc(-c2ccc3cc4cc(-c5ccc6sc7ccccc7c6c5)ccc4cc3c2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[6-(3,5-ditert-butylphenyl)anthracen-2-yl]dibenzothiophene?
The InChIKey is FDMYRYVJXCEFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36S/c1-39(2,3)33-21-32(22-34(24-33)40(4,5)6)28-14-13-27-18-30-17-25(11-12-26(30)19-31(27)20-28)29-15-16-38-36(23-29)35-9-7-8-10-37(35)41-38/h7-24H,1-6H3.
What are the key properties of 2-[6-(3,5-ditert-butylphenyl)anthracen-2-yl]dibenzothiophene?
2-[6-(3,5-ditert-butylphenyl)anthracen-2-yl]dibenzothiophene has a molecular weight of 548.80 g/mol, XLogP of 12.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,5-ditert-butylphenyl)anthracen-2-yl]dibenzothiophene is sourced from PubChem (CID 90262322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).