4-[4-[4-[3,5-bis[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-2,6-dipyridin-2-ylpyridine

C87H57N9 — CID 101493116

IUPAC4-[4-[4-[3,5-bis[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5cc(-c6ccc(-c7ccc(-c8cc(-c9ccccn9)nc(-c9ccccn9)c8)cc7)cc6)cc(-c6ccc(-c7ccc(-c8cc(-c9ccccn9)nc(-c9ccccn9)c8)cc7)cc6)c5)cc4)cc3)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C87H57N9/c1-7-43-88-76(13-1)82-52-73(53-83(94-82)77-14-2-8-44-89-77)67-37-25-61(26-38-67)58-19-31-64(32-20-58)70-49-71(65-33-21-59(22-34-65)62-27-39-68(40-28-62)74-54-84(78-15-3-9-45-90-78)95-85(55-74)79-16-4-10-46-91-79)51-72(50-70)66-35-23-60(24-36-66)63-29-41-69(42-30-63)75-56-86(80-17-5-11-47-92-80)96-87(57-75)81-18-6-12-48-93-81/h1-57H
InChIKeyIXMWMJBVLXPCHG-UHFFFAOYSA-N
MW1228.48 g/mol
LogP21.25
Rot. Bonds15

About 4-[4-[4-[3,5-bis[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-2,6-dipyridin-2-ylpyridine

4-[4-[4-[3,5-bis[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 101493116) has the molecular formula C87H57N9 and a molecular weight of 1228.48 g/mol. Its IUPAC name is 4-[4-[4-[3,5-bis[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-[4-[4-[3,5-bis[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
PubChem CID101493116
Molecular FormulaC87H57N9
Molecular Weight1228.48 g/mol
Exact Mass1227.47
IUPAC Name4-[4-[4-[3,5-bis[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5cc(-c6ccc(-c7ccc(-c8cc(-c9ccccn9)nc(-c9ccccn9)c8)cc7)cc6)cc(-c6ccc(-c7ccc(-c8cc(-c9ccccn9)nc(-c9ccccn9)c8)cc7)cc6)c5)cc4)cc3)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C87H57N9/c1-7-43-88-76(13-1)82-52-73(53-83(94-82)77-14-2-8-44-89-77)67-37-25-61(26-38-67)58-19-31-64(32-20-58)70-49-71(65-33-21-59(22-34-65)62-27-39-68(40-28-62)74-54-84(78-15-3-9-45-90-78)95-85(55-74)79-16-4-10-46-91-79)51-72(50-70)66-35-23-60(24-36-66)63-29-41-69(42-30-63)75-56-86(80-17-5-11-47-92-80)96-87(57-75)81-18-6-12-48-93-81/h1-57H
InChIKeyIXMWMJBVLXPCHG-UHFFFAOYSA-N
XLogP21.25
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001228.48
LogP ≤ 521.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3,5-bis[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-[4-[4-[3,5-bis[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-2,6-dipyridin-2-ylpyridine (CID 101493116) is 4-[4-[4-[3,5-bis[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-[4-[4-[3,5-bis[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-[4-[4-[3,5-bis[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-2,6-dipyridin-2-ylpyridine is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5cc(-c6ccc(-c7ccc(-c8cc(-c9ccccn9)nc(-c9ccccn9)c8)cc7)cc6)cc(-c6ccc(-c7ccc(-c8cc(-c9ccccn9)nc(-c9ccccn9)c8)cc7)cc6)c5)cc4)cc3)cc(-c3ccccn3)n2)nc1.
What is the InChIKey of 4-[4-[4-[3,5-bis[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-2,6-dipyridin-2-ylpyridine?
The InChIKey is IXMWMJBVLXPCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H57N9/c1-7-43-88-76(13-1)82-52-73(53-83(94-82)77-14-2-8-44-89-77)67-37-25-61(26-38-67)58-19-31-64(32-20-58)70-49-71(65-33-21-59(22-34-65)62-27-39-68(40-28-62)74-54-84(78-15-3-9-45-90-78)95-85(55-74)79-16-4-10-46-91-79)51-72(50-70)66-35-23-60(24-36-66)63-29-41-69(42-30-63)75-56-86(80-17-5-11-47-92-80)96-87(57-75)81-18-6-12-48-93-81/h1-57H.
What are the key properties of 4-[4-[4-[3,5-bis[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-2,6-dipyridin-2-ylpyridine?
4-[4-[4-[3,5-bis[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 1228.48 g/mol, XLogP of 21.25, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[3,5-bis[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 101493116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).