2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis[4-(1,3,5-triazin-2-yl)phenyl]anthracene-9,10-diamine

C54H50N8 — CID 59372260

IUPAC2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis[4-(1,3,5-triazin-2-yl)phenyl]anthracene-9,10-diamine
SMILESCc1ccc(N(c2ccc(-c3ncncn3)cc2)c2c3ccc(C(C)(C)C)cc3c(N(c3ccc(C)cc3)c3ccc(-c4ncncn4)cc3)c3ccc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C54H50N8/c1-35-9-19-41(20-10-35)61(43-23-13-37(14-24-43)51-57-31-55-32-58-51)49-45-27-17-40(54(6,7)8)30-48(45)50(46-28-18-39(29-47(46)49)53(3,4)5)62(42-21-11-36(2)12-22-42)44-25-15-38(16-26-44)52-59-33-56-34-60-52/h9-34H,1-8H3
InChIKeyYALFRKKRNNTTPM-UHFFFAOYSA-N
MW811.05 g/mol
LogP13.85
Rot. Bonds8

About 2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis[4-(1,3,5-triazin-2-yl)phenyl]anthracene-9,10-diamine

2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis[4-(1,3,5-triazin-2-yl)phenyl]anthracene-9,10-diamine (PubChem CID 59372260) has the molecular formula C54H50N8 and a molecular weight of 811.05 g/mol. Its IUPAC name is 2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis[4-(1,3,5-triazin-2-yl)phenyl]anthracene-9,10-diamine.

Molecular Properties

Compound Name2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis[4-(1,3,5-triazin-2-yl)phenyl]anthracene-9,10-diamine
PubChem CID59372260
Molecular FormulaC54H50N8
Molecular Weight811.05 g/mol
Exact Mass810.42
IUPAC Name2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis[4-(1,3,5-triazin-2-yl)phenyl]anthracene-9,10-diamine
SMILESCc1ccc(N(c2ccc(-c3ncncn3)cc2)c2c3ccc(C(C)(C)C)cc3c(N(c3ccc(C)cc3)c3ccc(-c4ncncn4)cc3)c3ccc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C54H50N8/c1-35-9-19-41(20-10-35)61(43-23-13-37(14-24-43)51-57-31-55-32-58-51)49-45-27-17-40(54(6,7)8)30-48(45)50(46-28-18-39(29-47(46)49)53(3,4)5)62(42-21-11-36(2)12-22-42)44-25-15-38(16-26-44)52-59-33-56-34-60-52/h9-34H,1-8H3
InChIKeyYALFRKKRNNTTPM-UHFFFAOYSA-N
XLogP13.85
TPSA83.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.05
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(2,4,6-trimethylphenyl)anthracene-9,10-diamine
CID 59372209
9-N,10-N-bis(4-tert-butylphenyl)-2-methyl-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine
CID 58371111
2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-octoxyphenyl)anthracene-9,10-diamine
CID 59372339
10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine
CID 126627134
9-N,10-N-bis(4-bromophenyl)-2,6-ditert-butyl-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine
CID 59372230
2,7-dimethyl-9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine
CID 59372269
2-tert-butyl-10-[3-tert-butyl-10-(4-methyl-N-(4-propan-2-ylphenyl)anilino)anthracen-9-yl]-N-(4-methylphenyl)-N-(4-propan-2-ylphenyl)anthracen-9-amine
CID 59133298
2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine;9-(2-phenylphenyl)-10-[10-(2-phenylphenyl)anthracen-9-yl]anthracene
CID 159947296
9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-bis(4-methylphenyl)-2,6-bis(phenylsulfanyl)anthracene-9,10-diamine
CID 59372318
9-N,10-N-bis(4-tert-butyl-2,6-dimethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine
CID 58371061
N-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]-4-methylaniline
CID 134425789
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 134368456

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis[4-(1,3,5-triazin-2-yl)phenyl]anthracene-9,10-diamine?
The IUPAC name of 2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis[4-(1,3,5-triazin-2-yl)phenyl]anthracene-9,10-diamine (CID 59372260) is 2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis[4-(1,3,5-triazin-2-yl)phenyl]anthracene-9,10-diamine.
What is the SMILES notation for 2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis[4-(1,3,5-triazin-2-yl)phenyl]anthracene-9,10-diamine?
The canonical SMILES for 2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis[4-(1,3,5-triazin-2-yl)phenyl]anthracene-9,10-diamine is Cc1ccc(N(c2ccc(-c3ncncn3)cc2)c2c3ccc(C(C)(C)C)cc3c(N(c3ccc(C)cc3)c3ccc(-c4ncncn4)cc3)c3ccc(C(C)(C)C)cc23)cc1.
What is the InChIKey of 2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis[4-(1,3,5-triazin-2-yl)phenyl]anthracene-9,10-diamine?
The InChIKey is YALFRKKRNNTTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50N8/c1-35-9-19-41(20-10-35)61(43-23-13-37(14-24-43)51-57-31-55-32-58-51)49-45-27-17-40(54(6,7)8)30-48(45)50(46-28-18-39(29-47(46)49)53(3,4)5)62(42-21-11-36(2)12-22-42)44-25-15-38(16-26-44)52-59-33-56-34-60-52/h9-34H,1-8H3.
What are the key properties of 2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis[4-(1,3,5-triazin-2-yl)phenyl]anthracene-9,10-diamine?
2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis[4-(1,3,5-triazin-2-yl)phenyl]anthracene-9,10-diamine has a molecular weight of 811.05 g/mol, XLogP of 13.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis[4-(1,3,5-triazin-2-yl)phenyl]anthracene-9,10-diamine is sourced from PubChem (CID 59372260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).