2,3,8,9-tetratert-butyl-5,11-bis(4-methylphenyl)-6,12-diphenyltetracene

C60H64 — CID 162426478

IUPAC2,3,8,9-tetratert-butyl-5,11-bis(4-methylphenyl)-6,12-diphenyltetracene
SMILESCc1ccc(-c2c3cc(C(C)(C)C)c(C(C)(C)C)cc3c(-c3ccccc3)c3c(-c4ccc(C)cc4)c4cc(C(C)(C)C)c(C(C)(C)C)cc4c(-c4ccccc4)c23)cc1
InChIInChI=1S/C60H64/c1-37-25-29-41(30-26-37)53-45-35-49(59(9,10)11)47(57(3,4)5)33-43(45)52(40-23-19-16-20-24-40)56-54(42-31-27-38(2)28-32-42)46-36-50(60(12,13)14)48(58(6,7)8)34-44(46)51(55(53)56)39-21-17-15-18-22-39/h15-36H,1-14H3
InChIKeyKBNMFLQNAXGOOS-UHFFFAOYSA-N
MW785.17 g/mol
LogP17.62
Rot. Bonds4

About 2,3,8,9-tetratert-butyl-5,11-bis(4-methylphenyl)-6,12-diphenyltetracene

2,3,8,9-tetratert-butyl-5,11-bis(4-methylphenyl)-6,12-diphenyltetracene (PubChem CID 162426478) has the molecular formula C60H64 and a molecular weight of 785.17 g/mol. Its IUPAC name is 2,3,8,9-tetratert-butyl-5,11-bis(4-methylphenyl)-6,12-diphenyltetracene.

Molecular Properties

Compound Name2,3,8,9-tetratert-butyl-5,11-bis(4-methylphenyl)-6,12-diphenyltetracene
PubChem CID162426478
Molecular FormulaC60H64
Molecular Weight785.17 g/mol
Exact Mass784.50
IUPAC Name2,3,8,9-tetratert-butyl-5,11-bis(4-methylphenyl)-6,12-diphenyltetracene
SMILESCc1ccc(-c2c3cc(C(C)(C)C)c(C(C)(C)C)cc3c(-c3ccccc3)c3c(-c4ccc(C)cc4)c4cc(C(C)(C)C)c(C(C)(C)C)cc4c(-c4ccccc4)c23)cc1
InChIInChI=1S/C60H64/c1-37-25-29-41(30-26-37)53-45-35-49(59(9,10)11)47(57(3,4)5)33-43(45)52(40-23-19-16-20-24-40)56-54(42-31-27-38(2)28-32-42)46-36-50(60(12,13)14)48(58(6,7)8)34-44(46)51(55(53)56)39-21-17-15-18-22-39/h15-36H,1-14H3
InChIKeyKBNMFLQNAXGOOS-UHFFFAOYSA-N
XLogP17.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.17
LogP ≤ 517.62
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-6,12-bis(4-methylphenyl)-5,11-diphenyltetracene
CID 162426507
2,3,8-tritert-butyl-5,11-diphenyl-6,12-bis(2,4,6-trimethylphenyl)tetracene
CID 162426473
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
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-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene;ethane;ethene
CID 162739404
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
9-(4-methylphenyl)-10-phenylanthracene
CID 631292
2,3,8-trimethyl-12-(4-methylphenyl)-5,11-diphenyl-6-(2,4,6-trimethylphenyl)tetracene
CID 162426532
5,6,11,12-tetrakis(4-tert-butylphenyl)-2,3,8-trimethyltetracene
CID 162426404
5,6,11,12-tetrakis(4-tert-butylphenyl)tetracene
CID 22935008

Frequently Asked Questions

What is the IUPAC name of 2,3,8,9-tetratert-butyl-5,11-bis(4-methylphenyl)-6,12-diphenyltetracene?
The IUPAC name of 2,3,8,9-tetratert-butyl-5,11-bis(4-methylphenyl)-6,12-diphenyltetracene (CID 162426478) is 2,3,8,9-tetratert-butyl-5,11-bis(4-methylphenyl)-6,12-diphenyltetracene.
What is the SMILES notation for 2,3,8,9-tetratert-butyl-5,11-bis(4-methylphenyl)-6,12-diphenyltetracene?
The canonical SMILES for 2,3,8,9-tetratert-butyl-5,11-bis(4-methylphenyl)-6,12-diphenyltetracene is Cc1ccc(-c2c3cc(C(C)(C)C)c(C(C)(C)C)cc3c(-c3ccccc3)c3c(-c4ccc(C)cc4)c4cc(C(C)(C)C)c(C(C)(C)C)cc4c(-c4ccccc4)c23)cc1.
What is the InChIKey of 2,3,8,9-tetratert-butyl-5,11-bis(4-methylphenyl)-6,12-diphenyltetracene?
The InChIKey is KBNMFLQNAXGOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64/c1-37-25-29-41(30-26-37)53-45-35-49(59(9,10)11)47(57(3,4)5)33-43(45)52(40-23-19-16-20-24-40)56-54(42-31-27-38(2)28-32-42)46-36-50(60(12,13)14)48(58(6,7)8)34-44(46)51(55(53)56)39-21-17-15-18-22-39/h15-36H,1-14H3.
What are the key properties of 2,3,8,9-tetratert-butyl-5,11-bis(4-methylphenyl)-6,12-diphenyltetracene?
2,3,8,9-tetratert-butyl-5,11-bis(4-methylphenyl)-6,12-diphenyltetracene has a molecular weight of 785.17 g/mol, XLogP of 17.62, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,8,9-tetratert-butyl-5,11-bis(4-methylphenyl)-6,12-diphenyltetracene is sourced from PubChem (CID 162426478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).