2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene

C58H60 — CID 23576810

IUPAC2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene
SMILESCC(C)(C)c1ccc(-c2c3ccc(C(C)(C)C)cc3c(-c3ccccc3)c3c(-c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4c(-c4ccccc4)c23)cc1
InChIInChI=1S/C58H60/c1-55(2,3)41-27-23-39(24-28-41)49-45-33-31-43(57(7,8)9)35-47(45)52(38-21-17-14-18-22-38)54-50(40-25-29-42(30-26-40)56(4,5)6)46-34-32-44(58(10,11)12)36-48(46)51(53(49)54)37-19-15-13-16-20-37/h13-36H,1-12H3
InChIKeyWFQFDAGQJUVDKP-UHFFFAOYSA-N
MW757.12 g/mol
LogP17.00
Rot. Bonds4

About 2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene

2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene (PubChem CID 23576810) has the molecular formula C58H60 and a molecular weight of 757.12 g/mol. Its IUPAC name is 2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene.

Molecular Properties

Compound Name2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene
PubChem CID23576810
Molecular FormulaC58H60
Molecular Weight757.12 g/mol
Exact Mass756.47
IUPAC Name2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene
SMILESCC(C)(C)c1ccc(-c2c3ccc(C(C)(C)C)cc3c(-c3ccccc3)c3c(-c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4c(-c4ccccc4)c23)cc1
InChIInChI=1S/C58H60/c1-55(2,3)41-27-23-39(24-28-41)49-45-33-31-43(57(7,8)9)35-47(45)52(38-21-17-14-18-22-38)54-50(40-25-29-42(30-26-40)56(4,5)6)46-34-32-44(58(10,11)12)36-48(46)51(53(49)54)37-19-15-13-16-20-37/h13-36H,1-12H3
InChIKeyWFQFDAGQJUVDKP-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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Frequently Asked Questions

What is the IUPAC name of 2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene?
The IUPAC name of 2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene (CID 23576810) is 2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene.
What is the SMILES notation for 2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene?
The canonical SMILES for 2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene is CC(C)(C)c1ccc(-c2c3ccc(C(C)(C)C)cc3c(-c3ccccc3)c3c(-c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4c(-c4ccccc4)c23)cc1.
What is the InChIKey of 2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene?
The InChIKey is WFQFDAGQJUVDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60/c1-55(2,3)41-27-23-39(24-28-41)49-45-33-31-43(57(7,8)9)35-47(45)52(38-21-17-14-18-22-38)54-50(40-25-29-42(30-26-40)56(4,5)6)46-34-32-44(58(10,11)12)36-48(46)51(53(49)54)37-19-15-13-16-20-37/h13-36H,1-12H3.
What are the key properties of 2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene?
2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-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 2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene is sourced from PubChem (CID 23576810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).