5-[2-[3,5-bis[2-[6-[3-(2-triphenylen-2-ylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine

C97H59N3 — CID 148801621

About 5-[2-[3,5-bis[2-[6-[3-(2-triphenylen-2-ylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine

5-[2-[3,5-bis[2-[6-[3-(2-triphenylen-2-ylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine (PubChem CID 148801621) has the molecular formula C97H59N3 and a molecular weight of 1266.56 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-[6-[3-(2-triphenylen-2-ylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine.

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-[6-[3-(2-triphenylen-2-ylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine
• PubChem CID: 148801621
• Molecular Formula: C97H59N3
• Molecular Weight: 1266.56 g/mol
• Exact Mass: 1265.47
• IUPAC Name: 5-[2-[3,5-bis[2-[6-[3-(2-triphenylen-2-ylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine
• SMILES: C(#Cc1ccc2c3ccccc3c3ccccc3c2c1)c1cccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccc5)nc4)cc(-c4ccccc4-c4ccc(-c5cccc(C#Cc6ccc7c8ccccc8c8ccccc8c7c6)c5)nc4)c3)cn2)c1
• InChI: InChI=1S/C97H59N3/c1-2-22-68(23-3-1)95-51-46-71(61-98-95)77-26-4-7-29-80(77)74-58-75(81-30-8-5-27-78(81)72-47-52-96(99-62-72)69-24-18-20-64(54-69)40-42-66-44-49-91-87-36-12-10-32-83(87)85-34-14-16-38-89(85)93(91)56-66)60-76(59-74)82-31-9-6-28-79(82)73-48-53-97(100-63-73)70-25-19-21-65(55-70)41-43-67-45-50-92-88-37-13-11-33-84(88)86-35-15-17-39-90(86)94(92)57-67/h1-39,44-63H
• InChIKey: KJEXTBHPEADFPA-UHFFFAOYSA-N
• XLogP: 24.59
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1266.56
LogP ≤ 5	24.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis[2-[6-[3-(2-triphenylen-2-ylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine?

The IUPAC name of 5-[2-[3,5-bis[2-[6-[3-(2-triphenylen-2-ylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine (CID 148801621) is 5-[2-[3,5-bis[2-[6-[3-(2-triphenylen-2-ylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine.

What is the SMILES notation for 5-[2-[3,5-bis[2-[6-[3-(2-triphenylen-2-ylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine?

The canonical SMILES for 5-[2-[3,5-bis[2-[6-[3-(2-triphenylen-2-ylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine is C(#Cc1ccc2c3ccccc3c3ccccc3c2c1)c1cccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccc5)nc4)cc(-c4ccccc4-c4ccc(-c5cccc(C#Cc6ccc7c8ccccc8c8ccccc8c7c6)c5)nc4)c3)cn2)c1.

What is the InChIKey of 5-[2-[3,5-bis[2-[6-[3-(2-triphenylen-2-ylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine?

The InChIKey is KJEXTBHPEADFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H59N3/c1-2-22-68(23-3-1)95-51-46-71(61-98-95)77-26-4-7-29-80(77)74-58-75(81-30-8-5-27-78(81)72-47-52-96(99-62-72)69-24-18-20-64(54-69)40-42-66-44-49-91-87-36-12-10-32-83(87)85-34-14-16-38-89(85)93(91)56-66)60-76(59-74)82-31-9-6-28-79(82)73-48-53-97(100-63-73)70-25-19-21-65(55-70)41-43-67-45-50-92-88-37-13-11-33-84(88)86-35-15-17-39-90(86)94(92)57-67/h1-39,44-63H.

What are the key properties of 5-[2-[3,5-bis[2-[6-[3-(2-triphenylen-2-ylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine?

5-[2-[3,5-bis[2-[6-[3-(2-triphenylen-2-ylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine has a molecular weight of 1266.56 g/mol, XLogP of 24.59, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3,5-bis[2-[6-[3-(2-triphenylen-2-ylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine is sourced from PubChem (CID 148801621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).