2,8-ditert-butyl-4,6-bis[3-(3,5-diphenylphenyl)phenyl]dibenzothiophene

C68H56S — CID 139312523

IUPAC2,8-ditert-butyl-4,6-bis[3-(3,5-diphenylphenyl)phenyl]dibenzothiophene
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2)c2sc3c(-c4cccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)cc(C(C)(C)C)cc3c2c1
InChIInChI=1S/C68H56S/c1-67(2,3)59-41-61(51-31-19-29-49(33-51)57-37-53(45-21-11-7-12-22-45)35-54(38-57)46-23-13-8-14-24-46)65-63(43-59)64-44-60(68(4,5)6)42-62(66(64)69-65)52-32-20-30-50(34-52)58-39-55(47-25-15-9-16-26-47)36-56(40-58)48-27-17-10-18-28-48/h7-44H,1-6H3
InChIKeyMVZXELUOEQVVCK-UHFFFAOYSA-N
MW905.26 g/mol
LogP19.99
Rot. Bonds8

About 2,8-ditert-butyl-4,6-bis[3-(3,5-diphenylphenyl)phenyl]dibenzothiophene

2,8-ditert-butyl-4,6-bis[3-(3,5-diphenylphenyl)phenyl]dibenzothiophene (PubChem CID 139312523) has the molecular formula C68H56S and a molecular weight of 905.26 g/mol. Its IUPAC name is 2,8-ditert-butyl-4,6-bis[3-(3,5-diphenylphenyl)phenyl]dibenzothiophene.

Molecular Properties

Compound Name2,8-ditert-butyl-4,6-bis[3-(3,5-diphenylphenyl)phenyl]dibenzothiophene
PubChem CID139312523
Molecular FormulaC68H56S
Molecular Weight905.26 g/mol
Exact Mass904.41
IUPAC Name2,8-ditert-butyl-4,6-bis[3-(3,5-diphenylphenyl)phenyl]dibenzothiophene
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2)c2sc3c(-c4cccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)cc(C(C)(C)C)cc3c2c1
InChIInChI=1S/C68H56S/c1-67(2,3)59-41-61(51-31-19-29-49(33-51)57-37-53(45-21-11-7-12-22-45)35-54(38-57)46-23-13-8-14-24-46)65-63(43-59)64-44-60(68(4,5)6)42-62(66(64)69-65)52-32-20-30-50(34-52)58-39-55(47-25-15-9-16-26-47)36-56(40-58)48-27-17-10-18-28-48/h7-44H,1-6H3
InChIKeyMVZXELUOEQVVCK-UHFFFAOYSA-N
XLogP19.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.26
LogP ≤ 519.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,8-ditert-butyl-4,6-bis[2-[2-(3,5-diphenylphenyl)phenyl]phenyl]dibenzothiophene
CID 139312627
1-[3-(3-tert-butyl-5-phenylphenyl)phenyl]dibenzothiophene
CID 170133675
1-(4-tert-butyl-2,6-diphenylphenyl)-3-(3-phenylphenyl)-2-benzothiophene
CID 156553641
4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylaniline
CID 171730460
4-phenyl-2,8-bis(3-phenylphenyl)dibenzothiophene
CID 141356979
1-tert-butyl-6-(3-phenylphenyl)dibenzothiophene
CID 164821799
6,8-bis[3-(3,5-diphenylphenyl)phenyl]naphtho[2,1-b][1]benzothiole
CID 139312538
4-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,6-diphenyldibenzothiophene
CID 58261967
4-[3-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349921
1,8-bis[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole
CID 139312582
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
2,4-diphenyl-6-[3-phenyl-5-[6-(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650920

Frequently Asked Questions

What is the IUPAC name of 2,8-ditert-butyl-4,6-bis[3-(3,5-diphenylphenyl)phenyl]dibenzothiophene?
The IUPAC name of 2,8-ditert-butyl-4,6-bis[3-(3,5-diphenylphenyl)phenyl]dibenzothiophene (CID 139312523) is 2,8-ditert-butyl-4,6-bis[3-(3,5-diphenylphenyl)phenyl]dibenzothiophene.
What is the SMILES notation for 2,8-ditert-butyl-4,6-bis[3-(3,5-diphenylphenyl)phenyl]dibenzothiophene?
The canonical SMILES for 2,8-ditert-butyl-4,6-bis[3-(3,5-diphenylphenyl)phenyl]dibenzothiophene is CC(C)(C)c1cc(-c2cccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2)c2sc3c(-c4cccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)cc(C(C)(C)C)cc3c2c1.
What is the InChIKey of 2,8-ditert-butyl-4,6-bis[3-(3,5-diphenylphenyl)phenyl]dibenzothiophene?
The InChIKey is MVZXELUOEQVVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H56S/c1-67(2,3)59-41-61(51-31-19-29-49(33-51)57-37-53(45-21-11-7-12-22-45)35-54(38-57)46-23-13-8-14-24-46)65-63(43-59)64-44-60(68(4,5)6)42-62(66(64)69-65)52-32-20-30-50(34-52)58-39-55(47-25-15-9-16-26-47)36-56(40-58)48-27-17-10-18-28-48/h7-44H,1-6H3.
What are the key properties of 2,8-ditert-butyl-4,6-bis[3-(3,5-diphenylphenyl)phenyl]dibenzothiophene?
2,8-ditert-butyl-4,6-bis[3-(3,5-diphenylphenyl)phenyl]dibenzothiophene has a molecular weight of 905.26 g/mol, XLogP of 19.99, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-ditert-butyl-4,6-bis[3-(3,5-diphenylphenyl)phenyl]dibenzothiophene is sourced from PubChem (CID 139312523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).