9-N,10-N-bis(4-tert-butyl-2,6-dimethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine

C52H56N2 — CID 58371061

IUPAC9-N,10-N-bis(4-tert-butyl-2,6-dimethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine
SMILESCc1ccc(N(c2c(C)cc(C(C)(C)C)cc2C)c2c3ccccc3c(N(c3ccc(C)cc3)c3c(C)cc(C(C)(C)C)cc3C)c3ccccc23)cc1
InChIInChI=1S/C52H56N2/c1-33-21-25-41(26-22-33)53(47-35(3)29-39(30-36(47)4)51(7,8)9)49-43-17-13-15-19-45(43)50(46-20-16-14-18-44(46)49)54(42-27-23-34(2)24-28-42)48-37(5)31-40(32-38(48)6)52(10,11)12/h13-32H,1-12H3
InChIKeyQQBWAYGJQDSTEC-UHFFFAOYSA-N
MW709.03 g/mol
LogP15.38
Rot. Bonds6

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

9-N,10-N-bis(4-tert-butyl-2,6-dimethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine (PubChem CID 58371061) has the molecular formula C52H56N2 and a molecular weight of 709.03 g/mol. Its IUPAC name is 9-N,10-N-bis(4-tert-butyl-2,6-dimethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine.

Molecular Properties

Compound Name9-N,10-N-bis(4-tert-butyl-2,6-dimethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine
PubChem CID58371061
Molecular FormulaC52H56N2
Molecular Weight709.03 g/mol
Exact Mass708.44
IUPAC Name9-N,10-N-bis(4-tert-butyl-2,6-dimethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine
SMILESCc1ccc(N(c2c(C)cc(C(C)(C)C)cc2C)c2c3ccccc3c(N(c3ccc(C)cc3)c3c(C)cc(C(C)(C)C)cc3C)c3ccccc23)cc1
InChIInChI=1S/C52H56N2/c1-33-21-25-41(26-22-33)53(47-35(3)29-39(30-36(47)4)51(7,8)9)49-43-17-13-15-19-45(43)50(46-20-16-14-18-44(46)49)54(42-27-23-34(2)24-28-42)48-37(5)31-40(32-38(48)6)52(10,11)12/h13-32H,1-12H3
InChIKeyQQBWAYGJQDSTEC-UHFFFAOYSA-N
XLogP15.38
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.03
LogP ≤ 515.38
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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Related Compounds

10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine
CID 126627134
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
1-N-(4-tert-butyl-2,6-dimethylphenyl)-4-N-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-1-N-phenyl-4-N-(2,4,6-trimethylphenyl)benzene-1,4-diamine
CID 59426672
9-N,10-N-di(anthracen-9-yl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine
CID 58612532
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
10-[3-methyl-5-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine
CID 158552329
4-tert-butyl-2,6-dimethyl-N-(4-methylphenyl)-N-phenylaniline;2,7,9,9-tetramethylfluorene
CID 91449585
5-N,5-N,11-N,11-N-tetrakis(4-methylphenyl)tetracene-5,11-diamine
CID 20730668
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
1-N-(4-methylphenyl)-4-N-[4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]-1-N-[4-[N-(2,4,6-trimethylphenyl)-4-(2,4,6-trimethyl-N-(2,4,6-trimethylphenyl)anilino)anilino]phenyl]-4-N-[4-[4-(2,4,6-trimethyl-N-(2,4,6-trimethylphenyl)anilino)-N-[4-(2,4,6-trimethyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]anilino]phenyl]benzene-1,4-diamine
CID 59426653
2,3,6-trimethyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine
CID 59372305

Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-bis(4-tert-butyl-2,6-dimethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine?
The IUPAC name of 9-N,10-N-bis(4-tert-butyl-2,6-dimethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine (CID 58371061) is 9-N,10-N-bis(4-tert-butyl-2,6-dimethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine.
What is the SMILES notation for 9-N,10-N-bis(4-tert-butyl-2,6-dimethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine?
The canonical SMILES for 9-N,10-N-bis(4-tert-butyl-2,6-dimethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine is Cc1ccc(N(c2c(C)cc(C(C)(C)C)cc2C)c2c3ccccc3c(N(c3ccc(C)cc3)c3c(C)cc(C(C)(C)C)cc3C)c3ccccc23)cc1.
What is the InChIKey of 9-N,10-N-bis(4-tert-butyl-2,6-dimethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine?
The InChIKey is QQBWAYGJQDSTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56N2/c1-33-21-25-41(26-22-33)53(47-35(3)29-39(30-36(47)4)51(7,8)9)49-43-17-13-15-19-45(43)50(46-20-16-14-18-44(46)49)54(42-27-23-34(2)24-28-42)48-37(5)31-40(32-38(48)6)52(10,11)12/h13-32H,1-12H3.
What are the key properties of 9-N,10-N-bis(4-tert-butyl-2,6-dimethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine?
9-N,10-N-bis(4-tert-butyl-2,6-dimethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine has a molecular weight of 709.03 g/mol, XLogP of 15.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,10-N-bis(4-tert-butyl-2,6-dimethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine is sourced from PubChem (CID 58371061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).