5-bromo-3-N-(3-phenylphenyl)-1-N-(4-phenylphenyl)-1-N,3-N-bis(4-pyridin-3-ylphenyl)benzene-1,3-diamine

C52H37BrN4 — CID 122551944

IUPAC5-bromo-3-N-(3-phenylphenyl)-1-N-(4-phenylphenyl)-1-N,3-N-bis(4-pyridin-3-ylphenyl)benzene-1,3-diamine
SMILESBrc1cc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cccnc3)cc2)cc(N(c2ccc(-c3cccnc3)cc2)c2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C52H37BrN4/c53-46-33-51(56(47-24-18-40(19-25-47)38-10-3-1-4-11-38)48-26-20-41(21-27-48)44-15-8-30-54-36-44)35-52(34-46)57(49-28-22-42(23-29-49)45-16-9-31-55-37-45)50-17-7-14-43(32-50)39-12-5-2-6-13-39/h1-37H
InChIKeyALWFDPYNILXRDD-UHFFFAOYSA-N
MW797.80 g/mol
LogP14.85
Rot. Bonds10

About 5-bromo-3-N-(3-phenylphenyl)-1-N-(4-phenylphenyl)-1-N,3-N-bis(4-pyridin-3-ylphenyl)benzene-1,3-diamine

5-bromo-3-N-(3-phenylphenyl)-1-N-(4-phenylphenyl)-1-N,3-N-bis(4-pyridin-3-ylphenyl)benzene-1,3-diamine (PubChem CID 122551944) has the molecular formula C52H37BrN4 and a molecular weight of 797.80 g/mol. Its IUPAC name is 5-bromo-3-N-(3-phenylphenyl)-1-N-(4-phenylphenyl)-1-N,3-N-bis(4-pyridin-3-ylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-bromo-3-N-(3-phenylphenyl)-1-N-(4-phenylphenyl)-1-N,3-N-bis(4-pyridin-3-ylphenyl)benzene-1,3-diamine
PubChem CID122551944
Molecular FormulaC52H37BrN4
Molecular Weight797.80 g/mol
Exact Mass796.22
IUPAC Name5-bromo-3-N-(3-phenylphenyl)-1-N-(4-phenylphenyl)-1-N,3-N-bis(4-pyridin-3-ylphenyl)benzene-1,3-diamine
SMILESBrc1cc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cccnc3)cc2)cc(N(c2ccc(-c3cccnc3)cc2)c2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C52H37BrN4/c53-46-33-51(56(47-24-18-40(19-25-47)38-10-3-1-4-11-38)48-26-20-41(21-27-48)44-15-8-30-54-36-44)35-52(34-46)57(49-28-22-42(23-29-49)45-16-9-31-55-37-45)50-17-7-14-43(32-50)39-12-5-2-6-13-39/h1-37H
InChIKeyALWFDPYNILXRDD-UHFFFAOYSA-N
XLogP14.85
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.80
LogP ≤ 514.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-N-(3-phenylphenyl)-1-N-(4-phenylphenyl)-1-N,3-N-bis(4-pyridin-3-ylphenyl)benzene-1,3-diamine?
The IUPAC name of 5-bromo-3-N-(3-phenylphenyl)-1-N-(4-phenylphenyl)-1-N,3-N-bis(4-pyridin-3-ylphenyl)benzene-1,3-diamine (CID 122551944) is 5-bromo-3-N-(3-phenylphenyl)-1-N-(4-phenylphenyl)-1-N,3-N-bis(4-pyridin-3-ylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 5-bromo-3-N-(3-phenylphenyl)-1-N-(4-phenylphenyl)-1-N,3-N-bis(4-pyridin-3-ylphenyl)benzene-1,3-diamine?
The canonical SMILES for 5-bromo-3-N-(3-phenylphenyl)-1-N-(4-phenylphenyl)-1-N,3-N-bis(4-pyridin-3-ylphenyl)benzene-1,3-diamine is Brc1cc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cccnc3)cc2)cc(N(c2ccc(-c3cccnc3)cc2)c2cccc(-c3ccccc3)c2)c1.
What is the InChIKey of 5-bromo-3-N-(3-phenylphenyl)-1-N-(4-phenylphenyl)-1-N,3-N-bis(4-pyridin-3-ylphenyl)benzene-1,3-diamine?
The InChIKey is ALWFDPYNILXRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37BrN4/c53-46-33-51(56(47-24-18-40(19-25-47)38-10-3-1-4-11-38)48-26-20-41(21-27-48)44-15-8-30-54-36-44)35-52(34-46)57(49-28-22-42(23-29-49)45-16-9-31-55-37-45)50-17-7-14-43(32-50)39-12-5-2-6-13-39/h1-37H.
What are the key properties of 5-bromo-3-N-(3-phenylphenyl)-1-N-(4-phenylphenyl)-1-N,3-N-bis(4-pyridin-3-ylphenyl)benzene-1,3-diamine?
5-bromo-3-N-(3-phenylphenyl)-1-N-(4-phenylphenyl)-1-N,3-N-bis(4-pyridin-3-ylphenyl)benzene-1,3-diamine has a molecular weight of 797.80 g/mol, XLogP of 14.85, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-N-(3-phenylphenyl)-1-N-(4-phenylphenyl)-1-N,3-N-bis(4-pyridin-3-ylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 122551944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).