5,6,11,12-tetrakis(4-tert-butylphenyl)-2,3,8-trimethyltetracene

C61H66 — CID 162426404

IUPAC5,6,11,12-tetrakis(4-tert-butylphenyl)-2,3,8-trimethyltetracene
SMILESCc1ccc2c(-c3ccc(C(C)(C)C)cc3)c3c(-c4ccc(C(C)(C)C)cc4)c4cc(C)c(C)cc4c(-c4ccc(C(C)(C)C)cc4)c3c(-c3ccc(C(C)(C)C)cc3)c2c1
InChIInChI=1S/C61H66/c1-37-16-33-48-49(34-37)53(41-19-27-45(28-20-41)59(7,8)9)57-55(43-23-31-47(32-24-43)61(13,14)15)51-36-39(3)38(2)35-50(51)54(42-21-29-46(30-22-42)60(10,11)12)56(57)52(48)40-17-25-44(26-18-40)58(4,5)6/h16-36H,1-15H3
InChIKeyMEDVXSCVZVNSJC-UHFFFAOYSA-N
MW799.20 g/mol
LogP17.93
Rot. Bonds4

About 5,6,11,12-tetrakis(4-tert-butylphenyl)-2,3,8-trimethyltetracene

5,6,11,12-tetrakis(4-tert-butylphenyl)-2,3,8-trimethyltetracene (PubChem CID 162426404) has the molecular formula C61H66 and a molecular weight of 799.20 g/mol. Its IUPAC name is 5,6,11,12-tetrakis(4-tert-butylphenyl)-2,3,8-trimethyltetracene.

Molecular Properties

Compound Name5,6,11,12-tetrakis(4-tert-butylphenyl)-2,3,8-trimethyltetracene
PubChem CID162426404
Molecular FormulaC61H66
Molecular Weight799.20 g/mol
Exact Mass798.52
IUPAC Name5,6,11,12-tetrakis(4-tert-butylphenyl)-2,3,8-trimethyltetracene
SMILESCc1ccc2c(-c3ccc(C(C)(C)C)cc3)c3c(-c4ccc(C(C)(C)C)cc4)c4cc(C)c(C)cc4c(-c4ccc(C(C)(C)C)cc4)c3c(-c3ccc(C(C)(C)C)cc3)c2c1
InChIInChI=1S/C61H66/c1-37-16-33-48-49(34-37)53(41-19-27-45(28-20-41)59(7,8)9)57-55(43-23-31-47(32-24-43)61(13,14)15)51-36-39(3)38(2)35-50(51)54(42-21-29-46(30-22-42)60(10,11)12)56(57)52(48)40-17-25-44(26-18-40)58(4,5)6/h16-36H,1-15H3
InChIKeyMEDVXSCVZVNSJC-UHFFFAOYSA-N
XLogP17.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.20
LogP ≤ 517.93
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

5,11-bis(4-tert-butylphenyl)-2,3,8,9-tetramethyl-6,12-diphenyltetracene;5,6,11,12-tetrakis(4-tert-butylphenyl)-2,8-dimethyltetracene;5,6,11,12-tetrakis(4-tert-butylphenyl)tetracene
CID 163855080
12-(4-tert-butylphenyl)-2,3,8-trimethyl-5,11-diphenyl-6-(4-propan-2-ylphenyl)tetracene
CID 162426493
5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene;2,3,8,9-tetramethyl-5,6,11,12-tetrakis(4-propan-2-ylphenyl)tetracene;2,3,8-trimethyl-5,6,11,12-tetrakis(4-propan-2-ylphenyl)tetracene
CID 163430298
2,8-ditert-butyl-6,12-bis(4-methylphenyl)-5,11-diphenyltetracene
CID 162426507
5-(4-tert-butylphenyl)-2,8-dimethyl-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene
CID 162426485
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
2,8-dimethyl-5,6-bis(4-methylphenyl)-11,12-bis(2,4,6-trimethylphenyl)tetracene
CID 162426469
2,6-ditert-butyl-9,10-bis(4-methylphenyl)anthracene;ethane
CID 144640372
2,3,8-trimethyl-12-(4-methylphenyl)-5,11-diphenyl-6-(2,4,6-trimethylphenyl)tetracene
CID 162426532
9-(4-tert-butylphenyl)-10-(4-methylphenyl)anthracene;2,6-dimethyl-9-(4-methylphenyl)anthracene;2,3,6,7-tetramethyl-9-(4-methylphenyl)anthracene;2,3,6,7-tetramethyl-9-(4-methylphenyl)-10-phenylanthracene
CID 158093460
2-tert-butyl-5,6,11,12-tetrakis(4-methylphenyl)-8-propan-2-yltetracene
CID 162426516
5,6,11,12-tetrakis(4-tert-butylphenyl)tetracene
CID 22935008

Frequently Asked Questions

What is the IUPAC name of 5,6,11,12-tetrakis(4-tert-butylphenyl)-2,3,8-trimethyltetracene?
The IUPAC name of 5,6,11,12-tetrakis(4-tert-butylphenyl)-2,3,8-trimethyltetracene (CID 162426404) is 5,6,11,12-tetrakis(4-tert-butylphenyl)-2,3,8-trimethyltetracene.
What is the SMILES notation for 5,6,11,12-tetrakis(4-tert-butylphenyl)-2,3,8-trimethyltetracene?
The canonical SMILES for 5,6,11,12-tetrakis(4-tert-butylphenyl)-2,3,8-trimethyltetracene is Cc1ccc2c(-c3ccc(C(C)(C)C)cc3)c3c(-c4ccc(C(C)(C)C)cc4)c4cc(C)c(C)cc4c(-c4ccc(C(C)(C)C)cc4)c3c(-c3ccc(C(C)(C)C)cc3)c2c1.
What is the InChIKey of 5,6,11,12-tetrakis(4-tert-butylphenyl)-2,3,8-trimethyltetracene?
The InChIKey is MEDVXSCVZVNSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H66/c1-37-16-33-48-49(34-37)53(41-19-27-45(28-20-41)59(7,8)9)57-55(43-23-31-47(32-24-43)61(13,14)15)51-36-39(3)38(2)35-50(51)54(42-21-29-46(30-22-42)60(10,11)12)56(57)52(48)40-17-25-44(26-18-40)58(4,5)6/h16-36H,1-15H3.
What are the key properties of 5,6,11,12-tetrakis(4-tert-butylphenyl)-2,3,8-trimethyltetracene?
5,6,11,12-tetrakis(4-tert-butylphenyl)-2,3,8-trimethyltetracene has a molecular weight of 799.20 g/mol, XLogP of 17.93, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,11,12-tetrakis(4-tert-butylphenyl)-2,3,8-trimethyltetracene is sourced from PubChem (CID 162426404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).