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

C134H92S2 — CID 158328183

IUPAC2,8-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
SMILESCC(C)(C)c1ccc(-c2ccc3sc4c(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)cc(-c5ccc(C(C)(C)C)cc5)cc4c3c2)cc1.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccc4sc5c(-c6ccc(-c7cc8ccccc8c8ccccc78)cc6)cc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5c4c3)cc21
InChIInChI=1S/C82H48S.C52H44S/c1-2-18-56-54(17-1)44-67(58-20-4-3-19-57(56)58)49-33-35-50(36-34-49)68-45-55(53-38-41-66-64-26-10-16-32-76(64)82(78(66)48-53)73-29-13-7-23-61(73)62-24-8-14-30-74(62)82)46-70-69-43-51(39-42-79(69)83-80(68)70)52-37-40-65-63-25-9-15-31-75(63)81(77(65)47-52)71-27-11-5-21-59(71)60-22-6-12-28-72(60)81;1-51(2,3)40-24-19-33(20-25-40)37-23-28-49-47(29-37)48-32-39(34-21-26-41(27-22-34)52(4,5)6)31-46(50(48)53-49)36-17-15-35(16-18-36)45-30-38-11-7-8-12-42(38)43-13-9-10-14-44(43)45/h1-48H;7-32H,1-6H3
InChIKeyGPRCHYWPRWLOLD-UHFFFAOYSA-N
MW1766.34 g/mol
LogP37.34
Rot. Bonds8

About 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

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 (PubChem CID 158328183) has the molecular formula C134H92S2 and a molecular weight of 1766.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,8-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
PubChem CID158328183
Molecular FormulaC134H92S2
Molecular Weight1766.34 g/mol
Exact Mass1764.66
IUPAC Name2,8-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
SMILESCC(C)(C)c1ccc(-c2ccc3sc4c(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)cc(-c5ccc(C(C)(C)C)cc5)cc4c3c2)cc1.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccc4sc5c(-c6ccc(-c7cc8ccccc8c8ccccc78)cc6)cc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5c4c3)cc21
InChIInChI=1S/C82H48S.C52H44S/c1-2-18-56-54(17-1)44-67(58-20-4-3-19-57(56)58)49-33-35-50(36-34-49)68-45-55(53-38-41-66-64-26-10-16-32-76(64)82(78(66)48-53)73-29-13-7-23-61(73)62-24-8-14-30-74(62)82)46-70-69-43-51(39-42-79(69)83-80(68)70)52-37-40-65-63-25-9-15-31-75(63)81(77(65)47-52)71-27-11-5-21-59(71)60-22-6-12-28-72(60)81;1-51(2,3)40-24-19-33(20-25-40)37-23-28-49-47(29-37)48-32-39(34-21-26-41(27-22-34)52(4,5)6)31-46(50(48)53-49)36-17-15-35(16-18-36)45-30-38-11-7-8-12-42(38)43-13-9-10-14-44(43)45/h1-48H;7-32H,1-6H3
InChIKeyGPRCHYWPRWLOLD-UHFFFAOYSA-N
XLogP37.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001766.34
LogP ≤ 537.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenanthren-9-yl]phenyl]dibenzothiophene
CID 87688456
4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzothiophene
CID 87688457
N,4-diphenyl-N-[4-[2-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[2-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]aniline
CID 159227024
2,8-di(phenanthren-9-yl)-4-[3-(9-phenylfluoren-9-yl)phenyl]dibenzothiophene;4-[3-(9-phenylfluoren-9-yl)phenyl]-6-(2-phenylphenyl)dibenzothiophene;4-[3-(9-phenylfluoren-9-yl)phenyl]-6-(3-phenylphenyl)dibenzothiophene
CID 161219354
2-phenyl-N-(4-phenylphenyl)-N-[4-[2-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]aniline
CID 140919295
2-[4-[2,8-bis(4-tert-butylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 70332081
2-[4-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-1-phenylbenzimidazole
CID 58309641
3-[4-[2,8-bis(9,9-diphenylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068522
4-dibenzothiophen-2-yl-12-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 170036546
N-[4-(4-tert-butylphenyl)-2-phenylphenyl]-N-(1-dibenzothiophen-2-ylnaphthalen-2-yl)-9,9'-spirobi[fluorene]-3-amine
CID 168802427
2'-[8-(4-phenylphenyl)-17-tricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl]spiro[benzo[a]phenalene-7,9'-fluorene]
CID 153485110
4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
CID 102194736

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(-c2ccc3sc4c(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)cc(-c5ccc(C(C)(C)C)cc5)cc4c3c2)cc1.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccc4sc5c(-c6ccc(-c7cc8ccccc8c8ccccc78)cc6)cc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5c4c3)cc21.
What is the InChIKey of 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?
The InChIKey is GPRCHYWPRWLOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H48S.C52H44S/c1-2-18-56-54(17-1)44-67(58-20-4-3-19-57(56)58)49-33-35-50(36-34-49)68-45-55(53-38-41-66-64-26-10-16-32-76(64)82(78(66)48-53)73-29-13-7-23-61(73)62-24-8-14-30-74(62)82)46-70-69-43-51(39-42-79(69)83-80(68)70)52-37-40-65-63-25-9-15-31-75(63)81(77(65)47-52)71-27-11-5-21-59(71)60-22-6-12-28-72(60)81;1-51(2,3)40-24-19-33(20-25-40)37-23-28-49-47(29-37)48-32-39(34-21-26-41(27-22-34)52(4,5)6)31-46(50(48)53-49)36-17-15-35(16-18-36)45-30-38-11-7-8-12-42(38)43-13-9-10-14-44(43)45/h1-48H;7-32H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1766.34 g/mol, XLogP of 37.34, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158328183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).