2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(2,4,6-trimethylphenyl)anthracene-9,10-diamine

C54H60N2 — CID 59372209

IUPAC2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(2,4,6-trimethylphenyl)anthracene-9,10-diamine
SMILESCc1ccc(N(c2c(C)cc(C)cc2C)c2c3ccc(C(C)(C)C)cc3c(N(c3ccc(C)cc3)c3c(C)cc(C)cc3C)c3ccc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C54H60N2/c1-33-15-21-43(22-16-33)55(49-37(5)27-35(3)28-38(49)6)51-45-25-19-42(54(12,13)14)32-48(45)52(46-26-20-41(31-47(46)51)53(9,10)11)56(44-23-17-34(2)18-24-44)50-39(7)29-36(4)30-40(50)8/h15-32H,1-14H3
InChIKeyUHAPVXPJAVECNQ-UHFFFAOYSA-N
MW737.09 g/mol
LogP15.99
Rot. Bonds6

About 2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(2,4,6-trimethylphenyl)anthracene-9,10-diamine

2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(2,4,6-trimethylphenyl)anthracene-9,10-diamine (PubChem CID 59372209) has the molecular formula C54H60N2 and a molecular weight of 737.09 g/mol. Its IUPAC name is 2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(2,4,6-trimethylphenyl)anthracene-9,10-diamine.

Molecular Properties

Compound Name2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(2,4,6-trimethylphenyl)anthracene-9,10-diamine
PubChem CID59372209
Molecular FormulaC54H60N2
Molecular Weight737.09 g/mol
Exact Mass736.48
IUPAC Name2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(2,4,6-trimethylphenyl)anthracene-9,10-diamine
SMILESCc1ccc(N(c2c(C)cc(C)cc2C)c2c3ccc(C(C)(C)C)cc3c(N(c3ccc(C)cc3)c3c(C)cc(C)cc3C)c3ccc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C54H60N2/c1-33-15-21-43(22-16-33)55(49-37(5)27-35(3)28-38(49)6)51-45-25-19-42(54(12,13)14)32-48(45)52(46-26-20-41(31-47(46)51)53(9,10)11)56(44-23-17-34(2)18-24-44)50-39(7)29-36(4)30-40(50)8/h15-32H,1-14H3
InChIKeyUHAPVXPJAVECNQ-UHFFFAOYSA-N
XLogP15.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.09
LogP ≤ 515.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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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(2,4,6-trimethylphenyl)anthracene-9,10-diamine?
The IUPAC name of 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) is 2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(2,4,6-trimethylphenyl)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(2,4,6-trimethylphenyl)anthracene-9,10-diamine?
The canonical SMILES for 2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(2,4,6-trimethylphenyl)anthracene-9,10-diamine is Cc1ccc(N(c2c(C)cc(C)cc2C)c2c3ccc(C(C)(C)C)cc3c(N(c3ccc(C)cc3)c3c(C)cc(C)cc3C)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(2,4,6-trimethylphenyl)anthracene-9,10-diamine?
The InChIKey is UHAPVXPJAVECNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60N2/c1-33-15-21-43(22-16-33)55(49-37(5)27-35(3)28-38(49)6)51-45-25-19-42(54(12,13)14)32-48(45)52(46-26-20-41(31-47(46)51)53(9,10)11)56(44-23-17-34(2)18-24-44)50-39(7)29-36(4)30-40(50)8/h15-32H,1-14H3.
What are the key properties of 2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(2,4,6-trimethylphenyl)anthracene-9,10-diamine?
2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(2,4,6-trimethylphenyl)anthracene-9,10-diamine has a molecular weight of 737.09 g/mol, XLogP of 15.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 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(2,4,6-trimethylphenyl)anthracene-9,10-diamine is sourced from PubChem (CID 59372209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).