2-[3-[3,4-bis[4-[3,4-bis(4-ethynylphenyl)-2,5-diphenylphenyl]phenyl]-2,5-diphenylphenyl]phenyl]pyridine

C109H69N — CID 102418435

IUPAC2-[3-[3,4-bis[4-[3,4-bis(4-ethynylphenyl)-2,5-diphenylphenyl]phenyl]-2,5-diphenylphenyl]phenyl]pyridine
SMILESC#Cc1ccc(-c2c(-c3ccccc3)cc(-c3ccc(-c4c(-c5ccccc5)cc(-c5cccc(-c6ccccn6)c5)c(-c5ccccc5)c4-c4ccc(-c5cc(-c6ccccc6)c(-c6ccc(C#C)cc6)c(-c6ccc(C#C)cc6)c5-c5ccccc5)cc4)cc3)c(-c3ccccc3)c2-c2ccc(C#C)cc2)cc1
InChIInChI=1S/C109H69N/c1-5-74-45-53-86(54-46-74)104-94(78-30-15-9-16-31-78)71-97(101(83-36-21-12-22-37-83)107(104)89-57-49-76(7-3)50-58-89)81-61-65-88(66-62-81)106-96(80-34-19-11-20-35-80)73-99(92-42-29-43-93(70-92)100-44-27-28-69-110-100)103(85-40-25-14-26-41-85)109(106)91-67-63-82(64-68-91)98-72-95(79-32-17-10-18-33-79)105(87-55-47-75(6-2)48-56-87)108(90-59-51-77(8-4)52-60-90)102(98)84-38-23-13-24-39-84/h1-4,9-73H
InChIKeyDBMZIYWIAHSDKM-UHFFFAOYSA-N
MW1392.76 g/mol
LogP27.68
Rot. Bonds16

About 2-[3-[3,4-bis[4-[3,4-bis(4-ethynylphenyl)-2,5-diphenylphenyl]phenyl]-2,5-diphenylphenyl]phenyl]pyridine

2-[3-[3,4-bis[4-[3,4-bis(4-ethynylphenyl)-2,5-diphenylphenyl]phenyl]-2,5-diphenylphenyl]phenyl]pyridine (PubChem CID 102418435) has the molecular formula C109H69N and a molecular weight of 1392.76 g/mol. Its IUPAC name is 2-[3-[3,4-bis[4-[3,4-bis(4-ethynylphenyl)-2,5-diphenylphenyl]phenyl]-2,5-diphenylphenyl]phenyl]pyridine.

Molecular Properties

Compound Name2-[3-[3,4-bis[4-[3,4-bis(4-ethynylphenyl)-2,5-diphenylphenyl]phenyl]-2,5-diphenylphenyl]phenyl]pyridine
PubChem CID102418435
Molecular FormulaC109H69N
Molecular Weight1392.76 g/mol
Exact Mass1391.54
IUPAC Name2-[3-[3,4-bis[4-[3,4-bis(4-ethynylphenyl)-2,5-diphenylphenyl]phenyl]-2,5-diphenylphenyl]phenyl]pyridine
SMILESC#Cc1ccc(-c2c(-c3ccccc3)cc(-c3ccc(-c4c(-c5ccccc5)cc(-c5cccc(-c6ccccn6)c5)c(-c5ccccc5)c4-c4ccc(-c5cc(-c6ccccc6)c(-c6ccc(C#C)cc6)c(-c6ccc(C#C)cc6)c5-c5ccccc5)cc4)cc3)c(-c3ccccc3)c2-c2ccc(C#C)cc2)cc1
InChIInChI=1S/C109H69N/c1-5-74-45-53-86(54-46-74)104-94(78-30-15-9-16-31-78)71-97(101(83-36-21-12-22-37-83)107(104)89-57-49-76(7-3)50-58-89)81-61-65-88(66-62-81)106-96(80-34-19-11-20-35-80)73-99(92-42-29-43-93(70-92)100-44-27-28-69-110-100)103(85-40-25-14-26-41-85)109(106)91-67-63-82(64-68-91)98-72-95(79-32-17-10-18-33-79)105(87-55-47-75(6-2)48-56-87)108(90-59-51-77(8-4)52-60-90)102(98)84-38-23-13-24-39-84/h1-4,9-73H
InChIKeyDBMZIYWIAHSDKM-UHFFFAOYSA-N
XLogP27.68
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001392.76
LogP ≤ 527.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,4-bis[4-[3,4-bis(4-ethynylphenyl)-2,5-diphenylphenyl]phenyl]-2,5-diphenylphenyl]phenyl]pyridine?
The IUPAC name of 2-[3-[3,4-bis[4-[3,4-bis(4-ethynylphenyl)-2,5-diphenylphenyl]phenyl]-2,5-diphenylphenyl]phenyl]pyridine (CID 102418435) is 2-[3-[3,4-bis[4-[3,4-bis(4-ethynylphenyl)-2,5-diphenylphenyl]phenyl]-2,5-diphenylphenyl]phenyl]pyridine.
What is the SMILES notation for 2-[3-[3,4-bis[4-[3,4-bis(4-ethynylphenyl)-2,5-diphenylphenyl]phenyl]-2,5-diphenylphenyl]phenyl]pyridine?
The canonical SMILES for 2-[3-[3,4-bis[4-[3,4-bis(4-ethynylphenyl)-2,5-diphenylphenyl]phenyl]-2,5-diphenylphenyl]phenyl]pyridine is C#Cc1ccc(-c2c(-c3ccccc3)cc(-c3ccc(-c4c(-c5ccccc5)cc(-c5cccc(-c6ccccn6)c5)c(-c5ccccc5)c4-c4ccc(-c5cc(-c6ccccc6)c(-c6ccc(C#C)cc6)c(-c6ccc(C#C)cc6)c5-c5ccccc5)cc4)cc3)c(-c3ccccc3)c2-c2ccc(C#C)cc2)cc1.
What is the InChIKey of 2-[3-[3,4-bis[4-[3,4-bis(4-ethynylphenyl)-2,5-diphenylphenyl]phenyl]-2,5-diphenylphenyl]phenyl]pyridine?
The InChIKey is DBMZIYWIAHSDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H69N/c1-5-74-45-53-86(54-46-74)104-94(78-30-15-9-16-31-78)71-97(101(83-36-21-12-22-37-83)107(104)89-57-49-76(7-3)50-58-89)81-61-65-88(66-62-81)106-96(80-34-19-11-20-35-80)73-99(92-42-29-43-93(70-92)100-44-27-28-69-110-100)103(85-40-25-14-26-41-85)109(106)91-67-63-82(64-68-91)98-72-95(79-32-17-10-18-33-79)105(87-55-47-75(6-2)48-56-87)108(90-59-51-77(8-4)52-60-90)102(98)84-38-23-13-24-39-84/h1-4,9-73H.
What are the key properties of 2-[3-[3,4-bis[4-[3,4-bis(4-ethynylphenyl)-2,5-diphenylphenyl]phenyl]-2,5-diphenylphenyl]phenyl]pyridine?
2-[3-[3,4-bis[4-[3,4-bis(4-ethynylphenyl)-2,5-diphenylphenyl]phenyl]-2,5-diphenylphenyl]phenyl]pyridine has a molecular weight of 1392.76 g/mol, XLogP of 27.68, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,4-bis[4-[3,4-bis(4-ethynylphenyl)-2,5-diphenylphenyl]phenyl]-2,5-diphenylphenyl]phenyl]pyridine is sourced from PubChem (CID 102418435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).