1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-bromophenyl)benzene-1,3,5-triamine

C42H27Br6N3 — CID 134943535

IUPAC1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-bromophenyl)benzene-1,3,5-triamine
SMILESBrc1ccc(N(c2ccc(Br)cc2)c2cc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)cc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C42H27Br6N3/c43-28-1-13-34(14-2-28)49(35-15-3-29(44)4-16-35)40-25-41(50(36-17-5-30(45)6-18-36)37-19-7-31(46)8-20-37)27-42(26-40)51(38-21-9-32(47)10-22-38)39-23-11-33(48)12-24-39/h1-27H
InChIKeyAMNCFIQBCSIGAL-UHFFFAOYSA-N
MW1053.12 g/mol
LogP16.67
Rot. Bonds9

About 1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-bromophenyl)benzene-1,3,5-triamine

1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-bromophenyl)benzene-1,3,5-triamine (PubChem CID 134943535) has the molecular formula C42H27Br6N3 and a molecular weight of 1053.12 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-bromophenyl)benzene-1,3,5-triamine.

Molecular Properties

Compound Name1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-bromophenyl)benzene-1,3,5-triamine
PubChem CID134943535
Molecular FormulaC42H27Br6N3
Molecular Weight1053.12 g/mol
Exact Mass1046.73
IUPAC Name1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-bromophenyl)benzene-1,3,5-triamine
SMILESBrc1ccc(N(c2ccc(Br)cc2)c2cc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)cc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C42H27Br6N3/c43-28-1-13-34(14-2-28)49(35-15-3-29(44)4-16-35)40-25-41(50(36-17-5-30(45)6-18-36)37-19-7-31(46)8-20-37)27-42(26-40)51(38-21-9-32(47)10-22-38)39-23-11-33(48)12-24-39/h1-27H
InChIKeyAMNCFIQBCSIGAL-UHFFFAOYSA-N
XLogP16.67
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.12
LogP ≤ 516.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-bromophenyl)benzene-1,3,5-triamine?
The IUPAC name of 1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-bromophenyl)benzene-1,3,5-triamine (CID 134943535) is 1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-bromophenyl)benzene-1,3,5-triamine.
What is the SMILES notation for 1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-bromophenyl)benzene-1,3,5-triamine?
The canonical SMILES for 1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-bromophenyl)benzene-1,3,5-triamine is Brc1ccc(N(c2ccc(Br)cc2)c2cc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)cc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)c2)cc1.
What is the InChIKey of 1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-bromophenyl)benzene-1,3,5-triamine?
The InChIKey is AMNCFIQBCSIGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27Br6N3/c43-28-1-13-34(14-2-28)49(35-15-3-29(44)4-16-35)40-25-41(50(36-17-5-30(45)6-18-36)37-19-7-31(46)8-20-37)27-42(26-40)51(38-21-9-32(47)10-22-38)39-23-11-33(48)12-24-39/h1-27H.
What are the key properties of 1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-bromophenyl)benzene-1,3,5-triamine?
1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-bromophenyl)benzene-1,3,5-triamine has a molecular weight of 1053.12 g/mol, XLogP of 16.67, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-bromophenyl)benzene-1,3,5-triamine is sourced from PubChem (CID 134943535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).