2-[4-(2-bromophenyl)phenyl]-4-[5-[2-[3-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-3-pyridinyl)phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyridine

C68H43BrN4 — CID 134313367

IUPAC2-[4-(2-bromophenyl)phenyl]-4-[5-[2-[3-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-3-pyridinyl)phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyridine
SMILESBrc1ccccc1-c1ccc(-c2cc(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6cc#ccc6)nc5)cc(-c5ccccc5-c5ccc(-c6ccccc6)nc5)c4)cn3)ccn2)cc1
InChIInChI=1S/C68H43BrN4/c69-64-26-14-13-25-63(64)46-27-29-49(30-28-46)68-42-50(37-38-70-68)67-36-33-53(45-73-67)59-21-9-12-24-62(59)56-40-54(60-22-10-7-19-57(60)51-31-34-65(71-43-51)47-15-3-1-4-16-47)39-55(41-56)61-23-11-8-20-58(61)52-32-35-66(72-44-52)48-17-5-2-6-18-48/h1,3-5,7-45H
InChIKeyGXNWZYQPPXNLPM-UHFFFAOYSA-N
MW996.02 g/mol
LogP17.97
Rot. Bonds11

About 2-[4-(2-bromophenyl)phenyl]-4-[5-[2-[3-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-3-pyridinyl)phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyridine

2-[4-(2-bromophenyl)phenyl]-4-[5-[2-[3-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-3-pyridinyl)phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyridine (PubChem CID 134313367) has the molecular formula C68H43BrN4 and a molecular weight of 996.02 g/mol. Its IUPAC name is 2-[4-(2-bromophenyl)phenyl]-4-[5-[2-[3-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-3-pyridinyl)phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyridine.

Molecular Properties

Compound Name2-[4-(2-bromophenyl)phenyl]-4-[5-[2-[3-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-3-pyridinyl)phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyridine
PubChem CID134313367
Molecular FormulaC68H43BrN4
Molecular Weight996.02 g/mol
Exact Mass994.27
IUPAC Name2-[4-(2-bromophenyl)phenyl]-4-[5-[2-[3-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-3-pyridinyl)phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyridine
SMILESBrc1ccccc1-c1ccc(-c2cc(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6cc#ccc6)nc5)cc(-c5ccccc5-c5ccc(-c6ccccc6)nc5)c4)cn3)ccn2)cc1
InChIInChI=1S/C68H43BrN4/c69-64-26-14-13-25-63(64)46-27-29-49(30-28-46)68-42-50(37-38-70-68)67-36-33-53(45-73-67)59-21-9-12-24-62(59)56-40-54(60-22-10-7-19-57(60)51-31-34-65(71-43-51)47-15-3-1-4-16-47)39-55(41-56)61-23-11-8-20-58(61)52-32-35-66(72-44-52)48-17-5-2-6-18-48/h1,3-5,7-45H
InChIKeyGXNWZYQPPXNLPM-UHFFFAOYSA-N
XLogP17.97
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.02
LogP ≤ 517.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(2-bromophenyl)phenyl]-4-[5-[2-[3-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-3-pyridinyl)phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromophenyl)phenyl]-4-[5-[2-[3-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-3-pyridinyl)phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyridine?
The IUPAC name of 2-[4-(2-bromophenyl)phenyl]-4-[5-[2-[3-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-3-pyridinyl)phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyridine (CID 134313367) is 2-[4-(2-bromophenyl)phenyl]-4-[5-[2-[3-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-3-pyridinyl)phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyridine.
What is the SMILES notation for 2-[4-(2-bromophenyl)phenyl]-4-[5-[2-[3-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-3-pyridinyl)phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyridine?
The canonical SMILES for 2-[4-(2-bromophenyl)phenyl]-4-[5-[2-[3-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-3-pyridinyl)phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyridine is Brc1ccccc1-c1ccc(-c2cc(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6cc#ccc6)nc5)cc(-c5ccccc5-c5ccc(-c6ccccc6)nc5)c4)cn3)ccn2)cc1.
What is the InChIKey of 2-[4-(2-bromophenyl)phenyl]-4-[5-[2-[3-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-3-pyridinyl)phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyridine?
The InChIKey is GXNWZYQPPXNLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H43BrN4/c69-64-26-14-13-25-63(64)46-27-29-49(30-28-46)68-42-50(37-38-70-68)67-36-33-53(45-73-67)59-21-9-12-24-62(59)56-40-54(60-22-10-7-19-57(60)51-31-34-65(71-43-51)47-15-3-1-4-16-47)39-55(41-56)61-23-11-8-20-58(61)52-32-35-66(72-44-52)48-17-5-2-6-18-48/h1,3-5,7-45H.
What are the key properties of 2-[4-(2-bromophenyl)phenyl]-4-[5-[2-[3-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-3-pyridinyl)phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyridine?
2-[4-(2-bromophenyl)phenyl]-4-[5-[2-[3-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-3-pyridinyl)phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyridine has a molecular weight of 996.02 g/mol, XLogP of 17.97, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromophenyl)phenyl]-4-[5-[2-[3-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-3-pyridinyl)phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyridine is sourced from PubChem (CID 134313367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).