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

C80H64S — CID 139312627

IUPAC2,8-ditert-butyl-4,6-bis[2-[2-(3,5-diphenylphenyl)phenyl]phenyl]dibenzothiophene
SMILESCC(C)(C)c1cc(-c2ccccc2-c2ccccc2-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2sc3c(-c4ccccc4-c4ccccc4-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc(C(C)(C)C)cc3c2c1
InChIInChI=1S/C80H64S/c1-79(2,3)63-49-73(71-41-25-23-39-69(71)67-37-21-19-35-65(67)61-45-57(53-27-11-7-12-28-53)43-58(46-61)54-29-13-8-14-30-54)77-75(51-63)76-52-64(80(4,5)6)50-74(78(76)81-77)72-42-26-24-40-70(72)68-38-22-20-36-66(68)62-47-59(55-31-15-9-16-32-55)44-60(48-62)56-33-17-10-18-34-56/h7-52H,1-6H3
InChIKeyVFSMCLCMZHHXEQ-UHFFFAOYSA-N
MW1057.46 g/mol
LogP23.32
Rot. Bonds10

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

2,8-ditert-butyl-4,6-bis[2-[2-(3,5-diphenylphenyl)phenyl]phenyl]dibenzothiophene (PubChem CID 139312627) has the molecular formula C80H64S and a molecular weight of 1057.46 g/mol. Its IUPAC name is 2,8-ditert-butyl-4,6-bis[2-[2-(3,5-diphenylphenyl)phenyl]phenyl]dibenzothiophene.

Molecular Properties

Compound Name2,8-ditert-butyl-4,6-bis[2-[2-(3,5-diphenylphenyl)phenyl]phenyl]dibenzothiophene
PubChem CID139312627
Molecular FormulaC80H64S
Molecular Weight1057.46 g/mol
Exact Mass1056.47
IUPAC Name2,8-ditert-butyl-4,6-bis[2-[2-(3,5-diphenylphenyl)phenyl]phenyl]dibenzothiophene
SMILESCC(C)(C)c1cc(-c2ccccc2-c2ccccc2-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2sc3c(-c4ccccc4-c4ccccc4-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc(C(C)(C)C)cc3c2c1
InChIInChI=1S/C80H64S/c1-79(2,3)63-49-73(71-41-25-23-39-69(71)67-37-21-19-35-65(67)61-45-57(53-27-11-7-12-28-53)43-58(46-61)54-29-13-8-14-30-54)77-75(51-63)76-52-64(80(4,5)6)50-74(78(76)81-77)72-42-26-24-40-70(72)68-38-22-20-36-66(68)62-47-59(55-31-15-9-16-32-55)44-60(48-62)56-33-17-10-18-34-56/h7-52H,1-6H3
InChIKeyVFSMCLCMZHHXEQ-UHFFFAOYSA-N
XLogP23.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.46
LogP ≤ 523.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,8-ditert-butyl-4,6-bis[3-(3,5-diphenylphenyl)phenyl]dibenzothiophene
CID 139312523
1-(3-tert-butylphenyl)-3,5-bis(2-phenylphenyl)benzene
CID 140865937
1-[2-(3,5-diphenylphenyl)phenyl]-3,5-diphenylbenzene;methanamine
CID 174888350
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
1,4-ditert-butyl-2-(2-phenylphenyl)benzene
CID 174563257
1-tert-butyl-6-(3-phenylphenyl)dibenzothiophene
CID 164821799
4-(3-methyl-5-phenylphenyl)dibenzothiophene
CID 129266975
2,4-diphenyl-6-[3-phenyl-5-[6-(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650920
10-[4-[2,8-ditert-butyl-6-(4-phenoxazin-10-ylphenyl)dibenzothiophen-4-yl]phenyl]phenoxazine
CID 139312039
4-tert-butyl-1,2-diphenylbenzene;sulfane
CID 174786417
4-[4-(3,5-diphenylphenyl)naphthalen-1-yl]dibenzothiophene
CID 59133620

Frequently Asked Questions

What is the IUPAC name of 2,8-ditert-butyl-4,6-bis[2-[2-(3,5-diphenylphenyl)phenyl]phenyl]dibenzothiophene?
The IUPAC name of 2,8-ditert-butyl-4,6-bis[2-[2-(3,5-diphenylphenyl)phenyl]phenyl]dibenzothiophene (CID 139312627) is 2,8-ditert-butyl-4,6-bis[2-[2-(3,5-diphenylphenyl)phenyl]phenyl]dibenzothiophene.
What is the SMILES notation for 2,8-ditert-butyl-4,6-bis[2-[2-(3,5-diphenylphenyl)phenyl]phenyl]dibenzothiophene?
The canonical SMILES for 2,8-ditert-butyl-4,6-bis[2-[2-(3,5-diphenylphenyl)phenyl]phenyl]dibenzothiophene is CC(C)(C)c1cc(-c2ccccc2-c2ccccc2-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2sc3c(-c4ccccc4-c4ccccc4-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc(C(C)(C)C)cc3c2c1.
What is the InChIKey of 2,8-ditert-butyl-4,6-bis[2-[2-(3,5-diphenylphenyl)phenyl]phenyl]dibenzothiophene?
The InChIKey is VFSMCLCMZHHXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H64S/c1-79(2,3)63-49-73(71-41-25-23-39-69(71)67-37-21-19-35-65(67)61-45-57(53-27-11-7-12-28-53)43-58(46-61)54-29-13-8-14-30-54)77-75(51-63)76-52-64(80(4,5)6)50-74(78(76)81-77)72-42-26-24-40-70(72)68-38-22-20-36-66(68)62-47-59(55-31-15-9-16-32-55)44-60(48-62)56-33-17-10-18-34-56/h7-52H,1-6H3.
What are the key properties of 2,8-ditert-butyl-4,6-bis[2-[2-(3,5-diphenylphenyl)phenyl]phenyl]dibenzothiophene?
2,8-ditert-butyl-4,6-bis[2-[2-(3,5-diphenylphenyl)phenyl]phenyl]dibenzothiophene has a molecular weight of 1057.46 g/mol, XLogP of 23.32, 10 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[2-[2-(3,5-diphenylphenyl)phenyl]phenyl]dibenzothiophene is sourced from PubChem (CID 139312627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).