4-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-2-[4-(2-bromophenyl)phenyl]pyridine

C68H45BrN4 — CID 134313366

IUPAC4-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-2-[4-(2-bromophenyl)phenyl]pyridine
SMILESBrc1ccccc1-c1ccc(-c2cc(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6ccccc6)nc5)cc(-c5ccccc5-c5ccc(-c6ccccc6)nc5)c4)cn3)ccn2)cc1
InChIInChI=1S/C68H45BrN4/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/h1-45H
InChIKeyWLIVKSXZNLMIAE-UHFFFAOYSA-N
MW998.04 g/mol
LogP18.37
Rot. Bonds11

About 4-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-2-[4-(2-bromophenyl)phenyl]pyridine

4-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-2-[4-(2-bromophenyl)phenyl]pyridine (PubChem CID 134313366) has the molecular formula C68H45BrN4 and a molecular weight of 998.04 g/mol. Its IUPAC name is 4-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-2-[4-(2-bromophenyl)phenyl]pyridine.

Molecular Properties

Compound Name4-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-2-[4-(2-bromophenyl)phenyl]pyridine
PubChem CID134313366
Molecular FormulaC68H45BrN4
Molecular Weight998.04 g/mol
Exact Mass996.28
IUPAC Name4-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-2-[4-(2-bromophenyl)phenyl]pyridine
SMILESBrc1ccccc1-c1ccc(-c2cc(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6ccccc6)nc5)cc(-c5ccccc5-c5ccc(-c6ccccc6)nc5)c4)cn3)ccn2)cc1
InChIInChI=1S/C68H45BrN4/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/h1-45H
InChIKeyWLIVKSXZNLMIAE-UHFFFAOYSA-N
XLogP18.37
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.04
LogP ≤ 518.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-2-[4-(2-bromophenyl)phenyl]pyridine?
The IUPAC name of 4-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-2-[4-(2-bromophenyl)phenyl]pyridine (CID 134313366) is 4-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-2-[4-(2-bromophenyl)phenyl]pyridine.
What is the SMILES notation for 4-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-2-[4-(2-bromophenyl)phenyl]pyridine?
The canonical SMILES for 4-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-2-[4-(2-bromophenyl)phenyl]pyridine is Brc1ccccc1-c1ccc(-c2cc(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6ccccc6)nc5)cc(-c5ccccc5-c5ccc(-c6ccccc6)nc5)c4)cn3)ccn2)cc1.
What is the InChIKey of 4-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-2-[4-(2-bromophenyl)phenyl]pyridine?
The InChIKey is WLIVKSXZNLMIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H45BrN4/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/h1-45H.
What are the key properties of 4-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-2-[4-(2-bromophenyl)phenyl]pyridine?
4-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-2-[4-(2-bromophenyl)phenyl]pyridine has a molecular weight of 998.04 g/mol, XLogP of 18.37, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-2-[4-(2-bromophenyl)phenyl]pyridine is sourced from PubChem (CID 134313366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).