9-N,10-N-bis(4-bromophenyl)-2,6-ditert-butyl-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine

C54H58Br2N2 — CID 59372230

IUPAC9-N,10-N-bis(4-bromophenyl)-2,6-ditert-butyl-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(Br)cc2)c2c3ccc(C(C)(C)C)cc3c(N(c3ccc(Br)cc3)c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C54H58Br2N2/c1-51(2,3)35-13-23-41(24-14-35)57(43-27-19-39(55)20-28-43)49-45-31-17-38(54(10,11)12)34-48(45)50(46-32-18-37(33-47(46)49)53(7,8)9)58(44-29-21-40(56)22-30-44)42-25-15-36(16-26-42)52(4,5)6/h13-34H,1-12H3
InChIKeyMFYYURDOYSLNLM-UHFFFAOYSA-N
MW894.88 g/mol
LogP17.65
Rot. Bonds6

About 9-N,10-N-bis(4-bromophenyl)-2,6-ditert-butyl-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine

9-N,10-N-bis(4-bromophenyl)-2,6-ditert-butyl-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine (PubChem CID 59372230) has the molecular formula C54H58Br2N2 and a molecular weight of 894.88 g/mol. Its IUPAC name is 9-N,10-N-bis(4-bromophenyl)-2,6-ditert-butyl-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine.

Molecular Properties

Compound Name9-N,10-N-bis(4-bromophenyl)-2,6-ditert-butyl-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine
PubChem CID59372230
Molecular FormulaC54H58Br2N2
Molecular Weight894.88 g/mol
Exact Mass892.30
IUPAC Name9-N,10-N-bis(4-bromophenyl)-2,6-ditert-butyl-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(Br)cc2)c2c3ccc(C(C)(C)C)cc3c(N(c3ccc(Br)cc3)c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C54H58Br2N2/c1-51(2,3)35-13-23-41(24-14-35)57(43-27-19-39(55)20-28-43)49-45-31-17-38(54(10,11)12)34-48(45)50(46-32-18-37(33-47(46)49)53(7,8)9)58(44-29-21-40(56)22-30-44)42-25-15-36(16-26-42)52(4,5)6/h13-34H,1-12H3
InChIKeyMFYYURDOYSLNLM-UHFFFAOYSA-N
XLogP17.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.88
LogP ≤ 517.65
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

9-N,10-N-bis(4-bromophenyl)-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine
CID 59180638
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
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[4-(1,3,5-triazin-2-yl)phenyl]anthracene-9,10-diamine
CID 59372260
9-N,9-N,10-N,10-N-tetrakis[3,5-bis(2-methylpropyl)phenyl]-2,6-ditert-butylanthracene-9,10-diamine
CID 155793542
2-N',7-N'-bis(4-bromophenyl)-2,7-ditert-butyl-2-N',7-N'-bis(4-tert-butylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine
CID 59718361
9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine
CID 59133433
N-[4-[4-(4-bromo-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-(4-bromophenyl)-2,4,6-trimethylaniline
CID 71105866
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-tert-butyl-9-N,9-N,10-N,10-N-tetrakis[3,5-di(butan-2-yl)phenyl]anthracene-9,10-diamine
CID 147772175
10-bis[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]boranyl-N,N-bis(4-tert-butylphenyl)anthracen-9-amine
CID 102104586

Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-bis(4-bromophenyl)-2,6-ditert-butyl-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine?
The IUPAC name of 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) is 9-N,10-N-bis(4-bromophenyl)-2,6-ditert-butyl-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine.
What is the SMILES notation for 9-N,10-N-bis(4-bromophenyl)-2,6-ditert-butyl-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine?
The canonical SMILES for 9-N,10-N-bis(4-bromophenyl)-2,6-ditert-butyl-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine is CC(C)(C)c1ccc(N(c2ccc(Br)cc2)c2c3ccc(C(C)(C)C)cc3c(N(c3ccc(Br)cc3)c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc23)cc1.
What is the InChIKey of 9-N,10-N-bis(4-bromophenyl)-2,6-ditert-butyl-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine?
The InChIKey is MFYYURDOYSLNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58Br2N2/c1-51(2,3)35-13-23-41(24-14-35)57(43-27-19-39(55)20-28-43)49-45-31-17-38(54(10,11)12)34-48(45)50(46-32-18-37(33-47(46)49)53(7,8)9)58(44-29-21-40(56)22-30-44)42-25-15-36(16-26-42)52(4,5)6/h13-34H,1-12H3.
What are the key properties of 9-N,10-N-bis(4-bromophenyl)-2,6-ditert-butyl-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine?
9-N,10-N-bis(4-bromophenyl)-2,6-ditert-butyl-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine has a molecular weight of 894.88 g/mol, XLogP of 17.65, 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-bromophenyl)-2,6-ditert-butyl-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine is sourced from PubChem (CID 59372230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).