5-(3-bromophenoxy)-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine

C56H51BrN2O — CID 164937868

IUPAC5-(3-bromophenoxy)-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESCC(C)(C)c1ccc(-c2ccccc2N(c2ccccc2)c2cc(Oc3cccc(Br)c3)cc(N(c3ccccc3)c3ccccc3-c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C56H51BrN2O/c1-55(2,3)42-32-28-40(29-33-42)51-24-13-15-26-53(51)58(45-19-9-7-10-20-45)47-37-48(39-50(38-47)60-49-23-17-18-44(57)36-49)59(46-21-11-8-12-22-46)54-27-16-14-25-52(54)41-30-34-43(35-31-41)56(4,5)6/h7-39H,1-6H3
InChIKeyJDSXHPNXEYAECH-UHFFFAOYSA-N
MW847.94 g/mol
LogP17.11
Rot. Bonds10

About 5-(3-bromophenoxy)-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine

5-(3-bromophenoxy)-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 164937868) has the molecular formula C56H51BrN2O and a molecular weight of 847.94 g/mol. Its IUPAC name is 5-(3-bromophenoxy)-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-(3-bromophenoxy)-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
PubChem CID164937868
Molecular FormulaC56H51BrN2O
Molecular Weight847.94 g/mol
Exact Mass846.32
IUPAC Name5-(3-bromophenoxy)-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESCC(C)(C)c1ccc(-c2ccccc2N(c2ccccc2)c2cc(Oc3cccc(Br)c3)cc(N(c3ccccc3)c3ccccc3-c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C56H51BrN2O/c1-55(2,3)42-32-28-40(29-33-42)51-24-13-15-26-53(51)58(45-19-9-7-10-20-45)47-37-48(39-50(38-47)60-49-23-17-18-44(57)36-49)59(46-21-11-8-12-22-46)54-27-16-14-25-52(54)41-30-34-43(35-31-41)56(4,5)6/h7-39H,1-6H3
InChIKeyJDSXHPNXEYAECH-UHFFFAOYSA-N
XLogP17.11
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.94
LogP ≤ 517.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)phenoxy]phenyl]-3-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine
CID 164937869
5-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)-N-(2,6-diphenylphenyl)anilino]phenyl]-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 166011294
5-(3-bromophenoxy)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)benzene-1,3-diamine
CID 166867122
N-[3-(3-bromophenoxy)phenyl]-4-tert-butyl-N-(2,6-diphenylphenyl)pyridin-2-amine
CID 155769610
16-(4-tert-butylphenyl)-N-phenyl-N-(2-phenylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032691
3-N-[3-[3-phenoxy-5-(N-phenylanilino)phenyl]sulfanylphenyl]-1-N,1-N,5-N,5-N-tetraphenyl-3-N-(2-phenylphenyl)benzene-1,3,5-triamine
CID 164832877
1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(2-phenylphenyl)benzene-1,3,5-triamine
CID 164813791
1-N-(6-bromo-10-phenylspiro[acridine-9,9'-fluorene]-3-yl)-5-phenoxy-1-N,3-N-diphenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine
CID 163365338
1-N-(4-tert-butylphenyl)-1-N-methyl-2-N,2-N-diphenylbenzene-1,2-diamine;1-N-methyl-2-N,2-N-diphenyl-1-N-(2-phenylphenyl)benzene-1,2-diamine;1-N-methyl-2-N,2-N-diphenyl-1-N-(3-phenylphenyl)benzene-1,2-diamine;1-N-methyl-2-N,2-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,2-diamine
CID 160529888
17-N-(4-tert-butylphenyl)-17-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-7-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753249
17-N-[2-(4-tert-butylphenyl)phenyl]-7-N,17-N-diphenyl-7-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753193
2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-methyl-1-N,3-N-bis(2-phenylphenyl)benzene-1,3-diamine
CID 154973153

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenoxy)-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 5-(3-bromophenoxy)-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine (CID 164937868) is 5-(3-bromophenoxy)-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 5-(3-bromophenoxy)-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 5-(3-bromophenoxy)-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine is CC(C)(C)c1ccc(-c2ccccc2N(c2ccccc2)c2cc(Oc3cccc(Br)c3)cc(N(c3ccccc3)c3ccccc3-c3ccc(C(C)(C)C)cc3)c2)cc1.
What is the InChIKey of 5-(3-bromophenoxy)-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?
The InChIKey is JDSXHPNXEYAECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H51BrN2O/c1-55(2,3)42-32-28-40(29-33-42)51-24-13-15-26-53(51)58(45-19-9-7-10-20-45)47-37-48(39-50(38-47)60-49-23-17-18-44(57)36-49)59(46-21-11-8-12-22-46)54-27-16-14-25-52(54)41-30-34-43(35-31-41)56(4,5)6/h7-39H,1-6H3.
What are the key properties of 5-(3-bromophenoxy)-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?
5-(3-bromophenoxy)-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 847.94 g/mol, XLogP of 17.11, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenoxy)-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 164937868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).