3-[3-[3,5-bis[3-(4,5-dibromo-3-pyridinyl)phenyl]phenyl]phenyl]-4,5-dibromopyridine

C39H21Br6N3 — CID 118041841

IUPAC3-[3-[3,5-bis[3-(4,5-dibromo-3-pyridinyl)phenyl]phenyl]phenyl]-4,5-dibromopyridine
SMILESBrc1cncc(-c2cccc(-c3cc(-c4cccc(-c5cncc(Br)c5Br)c4)cc(-c4cccc(-c5cncc(Br)c5Br)c4)c3)c2)c1Br
InChIInChI=1S/C39H21Br6N3/c40-34-19-46-16-31(37(34)43)25-7-1-4-22(10-25)28-13-29(23-5-2-8-26(11-23)32-17-47-20-35(41)38(32)44)15-30(14-28)24-6-3-9-27(12-24)33-18-48-21-36(42)39(33)45/h1-21H
InChIKeyRNYQJGRUKHIVRX-UHFFFAOYSA-N
MW1011.04 g/mol
LogP14.45
Rot. Bonds6

About 3-[3-[3,5-bis[3-(4,5-dibromo-3-pyridinyl)phenyl]phenyl]phenyl]-4,5-dibromopyridine

3-[3-[3,5-bis[3-(4,5-dibromo-3-pyridinyl)phenyl]phenyl]phenyl]-4,5-dibromopyridine (PubChem CID 118041841) has the molecular formula C39H21Br6N3 and a molecular weight of 1011.04 g/mol. Its IUPAC name is 3-[3-[3,5-bis[3-(4,5-dibromo-3-pyridinyl)phenyl]phenyl]phenyl]-4,5-dibromopyridine.

Molecular Properties

Compound Name3-[3-[3,5-bis[3-(4,5-dibromo-3-pyridinyl)phenyl]phenyl]phenyl]-4,5-dibromopyridine
PubChem CID118041841
Molecular FormulaC39H21Br6N3
Molecular Weight1011.04 g/mol
Exact Mass1004.68
IUPAC Name3-[3-[3,5-bis[3-(4,5-dibromo-3-pyridinyl)phenyl]phenyl]phenyl]-4,5-dibromopyridine
SMILESBrc1cncc(-c2cccc(-c3cc(-c4cccc(-c5cncc(Br)c5Br)c4)cc(-c4cccc(-c5cncc(Br)c5Br)c4)c3)c2)c1Br
InChIInChI=1S/C39H21Br6N3/c40-34-19-46-16-31(37(34)43)25-7-1-4-22(10-25)28-13-29(23-5-2-8-26(11-23)32-17-47-20-35(41)38(32)44)15-30(14-28)24-6-3-9-27(12-24)33-18-48-21-36(42)39(33)45/h1-21H
InChIKeyRNYQJGRUKHIVRX-UHFFFAOYSA-N
XLogP14.45
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.04
LogP ≤ 514.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,5-bis[3-(4,5-dibromo-3-pyridinyl)phenyl]phenyl]phenyl]-4,5-dibromopyridine?
The IUPAC name of 3-[3-[3,5-bis[3-(4,5-dibromo-3-pyridinyl)phenyl]phenyl]phenyl]-4,5-dibromopyridine (CID 118041841) is 3-[3-[3,5-bis[3-(4,5-dibromo-3-pyridinyl)phenyl]phenyl]phenyl]-4,5-dibromopyridine.
What is the SMILES notation for 3-[3-[3,5-bis[3-(4,5-dibromo-3-pyridinyl)phenyl]phenyl]phenyl]-4,5-dibromopyridine?
The canonical SMILES for 3-[3-[3,5-bis[3-(4,5-dibromo-3-pyridinyl)phenyl]phenyl]phenyl]-4,5-dibromopyridine is Brc1cncc(-c2cccc(-c3cc(-c4cccc(-c5cncc(Br)c5Br)c4)cc(-c4cccc(-c5cncc(Br)c5Br)c4)c3)c2)c1Br.
What is the InChIKey of 3-[3-[3,5-bis[3-(4,5-dibromo-3-pyridinyl)phenyl]phenyl]phenyl]-4,5-dibromopyridine?
The InChIKey is RNYQJGRUKHIVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21Br6N3/c40-34-19-46-16-31(37(34)43)25-7-1-4-22(10-25)28-13-29(23-5-2-8-26(11-23)32-17-47-20-35(41)38(32)44)15-30(14-28)24-6-3-9-27(12-24)33-18-48-21-36(42)39(33)45/h1-21H.
What are the key properties of 3-[3-[3,5-bis[3-(4,5-dibromo-3-pyridinyl)phenyl]phenyl]phenyl]-4,5-dibromopyridine?
3-[3-[3,5-bis[3-(4,5-dibromo-3-pyridinyl)phenyl]phenyl]phenyl]-4,5-dibromopyridine has a molecular weight of 1011.04 g/mol, XLogP of 14.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3,5-bis[3-(4,5-dibromo-3-pyridinyl)phenyl]phenyl]phenyl]-4,5-dibromopyridine is sourced from PubChem (CID 118041841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).