2,3,8-trimethyl-12-(4-methylphenyl)-5,11-diphenyl-6-(2,4,6-trimethylphenyl)tetracene

C49H42 — CID 162426532

IUPAC2,3,8-trimethyl-12-(4-methylphenyl)-5,11-diphenyl-6-(2,4,6-trimethylphenyl)tetracene
SMILESCc1ccc(-c2c3cc(C)c(C)cc3c(-c3ccccc3)c3c(-c4c(C)cc(C)cc4C)c4cc(C)ccc4c(-c4ccccc4)c23)cc1
InChIInChI=1S/C49H42/c1-29-18-21-38(22-19-29)46-42-28-33(5)32(4)27-41(42)45(37-16-12-9-13-17-37)49-47(43-34(6)24-31(3)25-35(43)7)40-26-30(2)20-23-39(40)44(48(46)49)36-14-10-8-11-15-36/h8-28H,1-7H3
InChIKeyNCJFQXVOZILJKL-UHFFFAOYSA-N
MW630.88 g/mol
LogP13.97
Rot. Bonds4

About 2,3,8-trimethyl-12-(4-methylphenyl)-5,11-diphenyl-6-(2,4,6-trimethylphenyl)tetracene

2,3,8-trimethyl-12-(4-methylphenyl)-5,11-diphenyl-6-(2,4,6-trimethylphenyl)tetracene (PubChem CID 162426532) has the molecular formula C49H42 and a molecular weight of 630.88 g/mol. Its IUPAC name is 2,3,8-trimethyl-12-(4-methylphenyl)-5,11-diphenyl-6-(2,4,6-trimethylphenyl)tetracene.

Molecular Properties

Compound Name2,3,8-trimethyl-12-(4-methylphenyl)-5,11-diphenyl-6-(2,4,6-trimethylphenyl)tetracene
PubChem CID162426532
Molecular FormulaC49H42
Molecular Weight630.88 g/mol
Exact Mass630.33
IUPAC Name2,3,8-trimethyl-12-(4-methylphenyl)-5,11-diphenyl-6-(2,4,6-trimethylphenyl)tetracene
SMILESCc1ccc(-c2c3cc(C)c(C)cc3c(-c3ccccc3)c3c(-c4c(C)cc(C)cc4C)c4cc(C)ccc4c(-c4ccccc4)c23)cc1
InChIInChI=1S/C49H42/c1-29-18-21-38(22-19-29)46-42-28-33(5)32(4)27-41(42)45(37-16-12-9-13-17-37)49-47(43-34(6)24-31(3)25-35(43)7)40-26-30(2)20-23-39(40)44(48(46)49)36-14-10-8-11-15-36/h8-28H,1-7H3
InChIKeyNCJFQXVOZILJKL-UHFFFAOYSA-N
XLogP13.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.88
LogP ≤ 513.97
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-dimethyl-5,6-bis(4-methylphenyl)-11,12-bis(2,4,6-trimethylphenyl)tetracene
CID 162426469
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
5,6,11,12-tetrakis(4-tert-butylphenyl)-2,3,8-trimethyltetracene
CID 162426404
2,3,8-tritert-butyl-5,11-diphenyl-6,12-bis(2,4,6-trimethylphenyl)tetracene
CID 162426473
2-methyl-9,10-bis(3-phenylphenyl)anthracene;1-methyl-9,10-diphenylanthracene;2-methyl-9,10-diphenylanthracene;2,3,6,7-tetramethyl-9-(4-methylphenyl)-10-phenylanthracene
CID 162218687
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
2,7-dimethyl-1,4-diphenylnaphthalene
CID 46919192
2,8-ditert-butyl-6,12-bis(4-methylphenyl)-5,11-diphenyltetracene
CID 162426507
2-methyl-9,10-bis(4-methylphenyl)phenanthrene
CID 102170161
1,4-diphenyl-2,3,5,6-tetrakis[4-(2,4,6-trimethylphenyl)phenyl]benzene
CID 135033708
5-(4-tert-butylphenyl)-2,8-dimethyl-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene
CID 162426485

Frequently Asked Questions

What is the IUPAC name of 2,3,8-trimethyl-12-(4-methylphenyl)-5,11-diphenyl-6-(2,4,6-trimethylphenyl)tetracene?
The IUPAC name of 2,3,8-trimethyl-12-(4-methylphenyl)-5,11-diphenyl-6-(2,4,6-trimethylphenyl)tetracene (CID 162426532) is 2,3,8-trimethyl-12-(4-methylphenyl)-5,11-diphenyl-6-(2,4,6-trimethylphenyl)tetracene.
What is the SMILES notation for 2,3,8-trimethyl-12-(4-methylphenyl)-5,11-diphenyl-6-(2,4,6-trimethylphenyl)tetracene?
The canonical SMILES for 2,3,8-trimethyl-12-(4-methylphenyl)-5,11-diphenyl-6-(2,4,6-trimethylphenyl)tetracene is Cc1ccc(-c2c3cc(C)c(C)cc3c(-c3ccccc3)c3c(-c4c(C)cc(C)cc4C)c4cc(C)ccc4c(-c4ccccc4)c23)cc1.
What is the InChIKey of 2,3,8-trimethyl-12-(4-methylphenyl)-5,11-diphenyl-6-(2,4,6-trimethylphenyl)tetracene?
The InChIKey is NCJFQXVOZILJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42/c1-29-18-21-38(22-19-29)46-42-28-33(5)32(4)27-41(42)45(37-16-12-9-13-17-37)49-47(43-34(6)24-31(3)25-35(43)7)40-26-30(2)20-23-39(40)44(48(46)49)36-14-10-8-11-15-36/h8-28H,1-7H3.
What are the key properties of 2,3,8-trimethyl-12-(4-methylphenyl)-5,11-diphenyl-6-(2,4,6-trimethylphenyl)tetracene?
2,3,8-trimethyl-12-(4-methylphenyl)-5,11-diphenyl-6-(2,4,6-trimethylphenyl)tetracene has a molecular weight of 630.88 g/mol, XLogP of 13.97, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,8-trimethyl-12-(4-methylphenyl)-5,11-diphenyl-6-(2,4,6-trimethylphenyl)tetracene is sourced from PubChem (CID 162426532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).