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

C52H48 — CID 162426507

IUPAC2,8-ditert-butyl-6,12-bis(4-methylphenyl)-5,11-diphenyltetracene
SMILESCc1ccc(-c2c3cc(C(C)(C)C)ccc3c(-c3ccccc3)c3c(-c4ccc(C)cc4)c4cc(C(C)(C)C)ccc4c(-c4ccccc4)c23)cc1
InChIInChI=1S/C52H48/c1-33-19-23-37(24-20-33)47-43-31-39(51(3,4)5)27-29-41(43)46(36-17-13-10-14-18-36)50-48(38-25-21-34(2)22-26-38)44-32-40(52(6,7)8)28-30-42(44)45(49(47)50)35-15-11-9-12-16-35/h9-32H,1-8H3
InChIKeyWWRSJZZZVJNBPQ-UHFFFAOYSA-N
MW672.96 g/mol
LogP15.03
Rot. Bonds4

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

2,8-ditert-butyl-6,12-bis(4-methylphenyl)-5,11-diphenyltetracene (PubChem CID 162426507) has the molecular formula C52H48 and a molecular weight of 672.96 g/mol. Its IUPAC name is 2,8-ditert-butyl-6,12-bis(4-methylphenyl)-5,11-diphenyltetracene.

Molecular Properties

Compound Name2,8-ditert-butyl-6,12-bis(4-methylphenyl)-5,11-diphenyltetracene
PubChem CID162426507
Molecular FormulaC52H48
Molecular Weight672.96 g/mol
Exact Mass672.38
IUPAC Name2,8-ditert-butyl-6,12-bis(4-methylphenyl)-5,11-diphenyltetracene
SMILESCc1ccc(-c2c3cc(C(C)(C)C)ccc3c(-c3ccccc3)c3c(-c4ccc(C)cc4)c4cc(C(C)(C)C)ccc4c(-c4ccccc4)c23)cc1
InChIInChI=1S/C52H48/c1-33-19-23-37(24-20-33)47-43-31-39(51(3,4)5)27-29-41(43)46(36-17-13-10-14-18-36)50-48(38-25-21-34(2)22-26-38)44-32-40(52(6,7)8)28-30-42(44)45(49(47)50)35-15-11-9-12-16-35/h9-32H,1-8H3
InChIKeyWWRSJZZZVJNBPQ-UHFFFAOYSA-N
XLogP15.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.96
LogP ≤ 515.03
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
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
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
2,6-ditert-butyl-9,10-bis(4-methylphenyl)anthracene;ethane
CID 144640372
5-(4-tert-butylphenyl)-2,8-dimethyl-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene
CID 162426485
2,3,8-tritert-butyl-5,11-diphenyl-6,12-bis(2,4,6-trimethylphenyl)tetracene
CID 162426473
2,3,8,9-tetratert-butyl-5,11-bis(4-methylphenyl)-6,12-diphenyltetracene
CID 162426478
2-tert-butyl-5,6,11,12-tetrakis(4-methylphenyl)-8-propan-2-yltetracene
CID 162426516
5,6,11,12-tetrakis(4-tert-butylphenyl)-2,3,8-trimethyltetracene
CID 162426404
3,8-bis(2,6-ditert-butyl-10-phenylanthracen-9-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine
CID 59309088
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

Frequently Asked Questions

What is the IUPAC name of 2,8-ditert-butyl-6,12-bis(4-methylphenyl)-5,11-diphenyltetracene?
The IUPAC name of 2,8-ditert-butyl-6,12-bis(4-methylphenyl)-5,11-diphenyltetracene (CID 162426507) is 2,8-ditert-butyl-6,12-bis(4-methylphenyl)-5,11-diphenyltetracene.
What is the SMILES notation for 2,8-ditert-butyl-6,12-bis(4-methylphenyl)-5,11-diphenyltetracene?
The canonical SMILES for 2,8-ditert-butyl-6,12-bis(4-methylphenyl)-5,11-diphenyltetracene is Cc1ccc(-c2c3cc(C(C)(C)C)ccc3c(-c3ccccc3)c3c(-c4ccc(C)cc4)c4cc(C(C)(C)C)ccc4c(-c4ccccc4)c23)cc1.
What is the InChIKey of 2,8-ditert-butyl-6,12-bis(4-methylphenyl)-5,11-diphenyltetracene?
The InChIKey is WWRSJZZZVJNBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48/c1-33-19-23-37(24-20-33)47-43-31-39(51(3,4)5)27-29-41(43)46(36-17-13-10-14-18-36)50-48(38-25-21-34(2)22-26-38)44-32-40(52(6,7)8)28-30-42(44)45(49(47)50)35-15-11-9-12-16-35/h9-32H,1-8H3.
What are the key properties of 2,8-ditert-butyl-6,12-bis(4-methylphenyl)-5,11-diphenyltetracene?
2,8-ditert-butyl-6,12-bis(4-methylphenyl)-5,11-diphenyltetracene has a molecular weight of 672.96 g/mol, XLogP of 15.03, 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-6,12-bis(4-methylphenyl)-5,11-diphenyltetracene is sourced from PubChem (CID 162426507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).