5-(3-bromophenoxy)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)benzene-1,3-diamine

C40H35BrN2O — CID 166867122

IUPAC5-(3-bromophenoxy)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)benzene-1,3-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(Oc3cccc(Br)c3)cc(N(c3ccc(C)cc3)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C40H35BrN2O/c1-28-8-16-33(17-9-28)42(34-18-10-29(2)11-19-34)37-25-38(27-40(26-37)44-39-7-5-6-32(41)24-39)43(35-20-12-30(3)13-21-35)36-22-14-31(4)15-23-36/h5-27H,1-4H3
InChIKeyJDSAYAYWJXNHLL-UHFFFAOYSA-N
MW639.64 g/mol
LogP12.41
Rot. Bonds8

About 5-(3-bromophenoxy)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)benzene-1,3-diamine

5-(3-bromophenoxy)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)benzene-1,3-diamine (PubChem CID 166867122) has the molecular formula C40H35BrN2O and a molecular weight of 639.64 g/mol. Its IUPAC name is 5-(3-bromophenoxy)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-(3-bromophenoxy)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)benzene-1,3-diamine
PubChem CID166867122
Molecular FormulaC40H35BrN2O
Molecular Weight639.64 g/mol
Exact Mass638.19
IUPAC Name5-(3-bromophenoxy)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)benzene-1,3-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(Oc3cccc(Br)c3)cc(N(c3ccc(C)cc3)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C40H35BrN2O/c1-28-8-16-33(17-9-28)42(34-18-10-29(2)11-19-34)37-25-38(27-40(26-37)44-39-7-5-6-32(41)24-39)43(35-20-12-30(3)13-21-35)36-22-14-31(4)15-23-36/h5-27H,1-4H3
InChIKeyJDSAYAYWJXNHLL-UHFFFAOYSA-N
XLogP12.41
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.64
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenoxy)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)benzene-1,3-diamine?
The IUPAC name of 5-(3-bromophenoxy)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)benzene-1,3-diamine (CID 166867122) is 5-(3-bromophenoxy)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 5-(3-bromophenoxy)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)benzene-1,3-diamine?
The canonical SMILES for 5-(3-bromophenoxy)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)benzene-1,3-diamine is Cc1ccc(N(c2ccc(C)cc2)c2cc(Oc3cccc(Br)c3)cc(N(c3ccc(C)cc3)c3ccc(C)cc3)c2)cc1.
What is the InChIKey of 5-(3-bromophenoxy)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)benzene-1,3-diamine?
The InChIKey is JDSAYAYWJXNHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35BrN2O/c1-28-8-16-33(17-9-28)42(34-18-10-29(2)11-19-34)37-25-38(27-40(26-37)44-39-7-5-6-32(41)24-39)43(35-20-12-30(3)13-21-35)36-22-14-31(4)15-23-36/h5-27H,1-4H3.
What are the key properties of 5-(3-bromophenoxy)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)benzene-1,3-diamine?
5-(3-bromophenoxy)-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)benzene-1,3-diamine has a molecular weight of 639.64 g/mol, XLogP of 12.41, 8 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,1-N,3-N,3-N-tetrakis(4-methylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 166867122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).