2,3,8-tritert-butyl-5,11-diphenyl-6,12-bis(2,4,6-trimethylphenyl)tetracene

C60H64 — CID 162426473

IUPAC2,3,8-tritert-butyl-5,11-diphenyl-6,12-bis(2,4,6-trimethylphenyl)tetracene
SMILESCc1cc(C)c(-c2c3cc(C(C)(C)C)ccc3c(-c3ccccc3)c3c(-c4c(C)cc(C)cc4C)c4cc(C(C)(C)C)c(C(C)(C)C)cc4c(-c4ccccc4)c23)c(C)c1
InChIInChI=1S/C60H64/c1-35-28-37(3)50(38(4)29-35)54-45-32-43(58(7,8)9)26-27-44(45)52(41-22-18-16-19-23-41)56-55(51-39(5)30-36(2)31-40(51)6)47-34-49(60(13,14)15)48(59(10,11)12)33-46(47)53(57(54)56)42-24-20-17-21-25-42/h16-34H,1-15H3
InChIKeyZDGMDCCZDXLEIX-UHFFFAOYSA-N
MW785.17 g/mol
LogP17.56
Rot. Bonds4

About 2,3,8-tritert-butyl-5,11-diphenyl-6,12-bis(2,4,6-trimethylphenyl)tetracene

2,3,8-tritert-butyl-5,11-diphenyl-6,12-bis(2,4,6-trimethylphenyl)tetracene (PubChem CID 162426473) has the molecular formula C60H64 and a molecular weight of 785.17 g/mol. Its IUPAC name is 2,3,8-tritert-butyl-5,11-diphenyl-6,12-bis(2,4,6-trimethylphenyl)tetracene.

Molecular Properties

Compound Name2,3,8-tritert-butyl-5,11-diphenyl-6,12-bis(2,4,6-trimethylphenyl)tetracene
PubChem CID162426473
Molecular FormulaC60H64
Molecular Weight785.17 g/mol
Exact Mass784.50
IUPAC Name2,3,8-tritert-butyl-5,11-diphenyl-6,12-bis(2,4,6-trimethylphenyl)tetracene
SMILESCc1cc(C)c(-c2c3cc(C(C)(C)C)ccc3c(-c3ccccc3)c3c(-c4c(C)cc(C)cc4C)c4cc(C(C)(C)C)c(C(C)(C)C)cc4c(-c4ccccc4)c23)c(C)c1
InChIInChI=1S/C60H64/c1-35-28-37(3)50(38(4)29-35)54-45-32-43(58(7,8)9)26-27-44(45)52(41-22-18-16-19-23-41)56-55(51-39(5)30-36(2)31-40(51)6)47-34-49(60(13,14)15)48(59(10,11)12)33-46(47)53(57(54)56)42-24-20-17-21-25-42/h16-34H,1-15H3
InChIKeyZDGMDCCZDXLEIX-UHFFFAOYSA-N
XLogP17.56
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 ≤ 517.56
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
2,3,8,9-tetratert-butyl-5,11-bis(4-methylphenyl)-6,12-diphenyltetracene
CID 162426478
2,3,8-trimethyl-12-(4-methylphenyl)-5,11-diphenyl-6-(2,4,6-trimethylphenyl)tetracene
CID 162426532
2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene;ethane;ethene
CID 162739404
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
5,12-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-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 140869785
5,12-bis(4-tert-butylphenyl)tetracene;2-tert-butyl-5,11-bis(4-tert-butylphenyl)-8-methyl-6,12-bis(4-phenylphenyl)tetracene;2-tert-butyl-5,6,11,12-tetrakis(4-tert-butylphenyl)-8-methyltetracene;6-methyl-2-[4-[12-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6,11-diphenyltetracen-5-yl]phenyl]-1,3-benzothiazole;5,6,11,12-tetranaphthalen-2-yltetracene;5,6,11,12-tetraphenyltetracene
CID 160700143
5-(4-tert-butylphenyl)-2,8-dimethyl-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene
CID 162426485
3-tert-butyl-6-methyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium
CID 134553232
12-(4-tert-butylphenyl)-2,3,8-trimethyl-5,11-diphenyl-6-(4-propan-2-ylphenyl)tetracene
CID 162426493

Frequently Asked Questions

What is the IUPAC name of 2,3,8-tritert-butyl-5,11-diphenyl-6,12-bis(2,4,6-trimethylphenyl)tetracene?
The IUPAC name of 2,3,8-tritert-butyl-5,11-diphenyl-6,12-bis(2,4,6-trimethylphenyl)tetracene (CID 162426473) is 2,3,8-tritert-butyl-5,11-diphenyl-6,12-bis(2,4,6-trimethylphenyl)tetracene.
What is the SMILES notation for 2,3,8-tritert-butyl-5,11-diphenyl-6,12-bis(2,4,6-trimethylphenyl)tetracene?
The canonical SMILES for 2,3,8-tritert-butyl-5,11-diphenyl-6,12-bis(2,4,6-trimethylphenyl)tetracene is Cc1cc(C)c(-c2c3cc(C(C)(C)C)ccc3c(-c3ccccc3)c3c(-c4c(C)cc(C)cc4C)c4cc(C(C)(C)C)c(C(C)(C)C)cc4c(-c4ccccc4)c23)c(C)c1.
What is the InChIKey of 2,3,8-tritert-butyl-5,11-diphenyl-6,12-bis(2,4,6-trimethylphenyl)tetracene?
The InChIKey is ZDGMDCCZDXLEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64/c1-35-28-37(3)50(38(4)29-35)54-45-32-43(58(7,8)9)26-27-44(45)52(41-22-18-16-19-23-41)56-55(51-39(5)30-36(2)31-40(51)6)47-34-49(60(13,14)15)48(59(10,11)12)33-46(47)53(57(54)56)42-24-20-17-21-25-42/h16-34H,1-15H3.
What are the key properties of 2,3,8-tritert-butyl-5,11-diphenyl-6,12-bis(2,4,6-trimethylphenyl)tetracene?
2,3,8-tritert-butyl-5,11-diphenyl-6,12-bis(2,4,6-trimethylphenyl)tetracene has a molecular weight of 785.17 g/mol, XLogP of 17.56, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,8-tritert-butyl-5,11-diphenyl-6,12-bis(2,4,6-trimethylphenyl)tetracene is sourced from PubChem (CID 162426473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).