3,9-ditert-butyl-1,6-bis(4-tert-butylphenyl)-5,11-diphenyltetracene

C58H60 — CID 158976148

IUPAC3,9-ditert-butyl-1,6-bis(4-tert-butylphenyl)-5,11-diphenyltetracene
SMILESCC(C)(C)c1ccc(-c2cc(C(C)(C)C)cc3c(-c4ccccc4)c4c(-c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5c(-c5ccccc5)c4cc23)cc1
InChIInChI=1S/C58H60/c1-55(2,3)41-27-23-37(24-28-41)46-34-44(58(10,11)12)35-49-47(46)36-50-51(38-19-15-13-16-20-38)48-33-43(57(7,8)9)31-32-45(48)52(40-25-29-42(30-26-40)56(4,5)6)54(50)53(49)39-21-17-14-18-22-39/h13-36H,1-12H3
InChIKeyWFECZNVQFXUHBZ-UHFFFAOYSA-N
MW757.12 g/mol
LogP17.00
Rot. Bonds4

About 3,9-ditert-butyl-1,6-bis(4-tert-butylphenyl)-5,11-diphenyltetracene

3,9-ditert-butyl-1,6-bis(4-tert-butylphenyl)-5,11-diphenyltetracene (PubChem CID 158976148) has the molecular formula C58H60 and a molecular weight of 757.12 g/mol. Its IUPAC name is 3,9-ditert-butyl-1,6-bis(4-tert-butylphenyl)-5,11-diphenyltetracene.

Molecular Properties

Compound Name3,9-ditert-butyl-1,6-bis(4-tert-butylphenyl)-5,11-diphenyltetracene
PubChem CID158976148
Molecular FormulaC58H60
Molecular Weight757.12 g/mol
Exact Mass756.47
IUPAC Name3,9-ditert-butyl-1,6-bis(4-tert-butylphenyl)-5,11-diphenyltetracene
SMILESCC(C)(C)c1ccc(-c2cc(C(C)(C)C)cc3c(-c4ccccc4)c4c(-c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5c(-c5ccccc5)c4cc23)cc1
InChIInChI=1S/C58H60/c1-55(2,3)41-27-23-37(24-28-41)46-34-44(58(10,11)12)35-49-47(46)36-50-51(38-19-15-13-16-20-38)48-33-43(57(7,8)9)31-32-45(48)52(40-25-29-42(30-26-40)56(4,5)6)54(50)53(49)39-21-17-14-18-22-39/h13-36H,1-12H3
InChIKeyWFECZNVQFXUHBZ-UHFFFAOYSA-N
XLogP17.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.12
LogP ≤ 517.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene;ethane;ethene
CID 162739404
2,8-ditert-butyl-6,12-bis(4-methylphenyl)-5,11-diphenyltetracene
CID 162426507
2,6-ditert-butyl-9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 140869785
2,7-bis[4-(4-tert-butylphenyl)phenyl]-9,10-diphenylanthracene
CID 59745944
2,6-ditert-butyl-9-(4-naphthalen-1-ylphenyl)-10-phenylanthracene
CID 140869806
6,32-ditert-butyl-17-(4-tert-butylphenyl)tridecacyclo[22.17.2.225,28.13,10.02,20.04,9.011,16.021,42.026,38.027,35.029,34.039,43.018,46]hexatetraconta-1(41),2,4(9),5,7,10(46),11,13,15,17,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene
CID 153466628
2-tert-butyl-8-(8-tert-butyl-6,12-diphenylchrysen-2-yl)-6,12-diphenylchrysene
CID 58501303
5,12-bis(4-tert-butylphenyl)tetracene;2-tert-butyl-5,11-bis(4-tert-butylphenyl)-8-methyl-6,12-bis(4-phenylphenyl)tetracene
CID 91269159
2,6-ditert-butyl-9-(4-naphthalen-2-ylphenyl)-10-(2-phenylphenyl)anthracene
CID 58830813
6-tert-butyl-3,4-diphenylnaphthalen-1-ol
CID 138969967
2-tert-butyl-9,10-bis(3-phenylphenyl)anthracene
CID 58672219
5,6,11,12-tetrakis(4-tert-butylphenyl)tetracene
CID 22935008

Frequently Asked Questions

What is the IUPAC name of 3,9-ditert-butyl-1,6-bis(4-tert-butylphenyl)-5,11-diphenyltetracene?
The IUPAC name of 3,9-ditert-butyl-1,6-bis(4-tert-butylphenyl)-5,11-diphenyltetracene (CID 158976148) is 3,9-ditert-butyl-1,6-bis(4-tert-butylphenyl)-5,11-diphenyltetracene.
What is the SMILES notation for 3,9-ditert-butyl-1,6-bis(4-tert-butylphenyl)-5,11-diphenyltetracene?
The canonical SMILES for 3,9-ditert-butyl-1,6-bis(4-tert-butylphenyl)-5,11-diphenyltetracene is CC(C)(C)c1ccc(-c2cc(C(C)(C)C)cc3c(-c4ccccc4)c4c(-c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5c(-c5ccccc5)c4cc23)cc1.
What is the InChIKey of 3,9-ditert-butyl-1,6-bis(4-tert-butylphenyl)-5,11-diphenyltetracene?
The InChIKey is WFECZNVQFXUHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60/c1-55(2,3)41-27-23-37(24-28-41)46-34-44(58(10,11)12)35-49-47(46)36-50-51(38-19-15-13-16-20-38)48-33-43(57(7,8)9)31-32-45(48)52(40-25-29-42(30-26-40)56(4,5)6)54(50)53(49)39-21-17-14-18-22-39/h13-36H,1-12H3.
What are the key properties of 3,9-ditert-butyl-1,6-bis(4-tert-butylphenyl)-5,11-diphenyltetracene?
3,9-ditert-butyl-1,6-bis(4-tert-butylphenyl)-5,11-diphenyltetracene has a molecular weight of 757.12 g/mol, XLogP of 17.00, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-ditert-butyl-1,6-bis(4-tert-butylphenyl)-5,11-diphenyltetracene is sourced from PubChem (CID 158976148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).