3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide

C38H34Br2N2 — CID 24743185

About 3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide

3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide (PubChem CID 24743185) has the molecular formula C38H34Br2N2 and a molecular weight of 678.51 g/mol. Its IUPAC name is 3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide.

Molecular Properties

• Compound Name: 3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide
• PubChem CID: 24743185
• Molecular Formula: C38H34Br2N2
• Molecular Weight: 678.51 g/mol
• Exact Mass: 676.11
• IUPAC Name: 3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide
• SMILES: C(#Cc1cccc(C#CCCC[n+]2cccc(-c3ccccc3)c2)c1)CCC[n+]1cccc(-c2ccccc2)c1.[Br-].[Br-]
• InChI: InChI=1S/C38H34N2.2BrH/c1-7-20-35(21-8-1)37-24-14-28-39(31-37)26-11-3-5-16-33-18-13-19-34(30-33)17-6-4-12-27-40-29-15-25-38(32-40)36-22-9-2-10-23-36;;/h1-2,7-10,13-15,18-25,28-32H,3-4,11-12,26-27H2;2*1H/q+2;;/p-2
• InChIKey: QUMGOBZWXZRZIC-UHFFFAOYSA-L
• XLogP: 1.27
• TPSA: 7.76 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.51
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide?

The IUPAC name of 3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide (CID 24743185) is 3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide.

What is the SMILES notation for 3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide?

The canonical SMILES for 3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide is C(#Cc1cccc(C#CCCC[n+]2cccc(-c3ccccc3)c2)c1)CCC[n+]1cccc(-c2ccccc2)c1.[Br-].[Br-].

What is the InChIKey of 3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide?

The InChIKey is QUMGOBZWXZRZIC-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H34N2.2BrH/c1-7-20-35(21-8-1)37-24-14-28-39(31-37)26-11-3-5-16-33-18-13-19-34(30-33)17-6-4-12-27-40-29-15-25-38(32-40)36-22-9-2-10-23-36;;/h1-2,7-10,13-15,18-25,28-32H,3-4,11-12,26-27H2;2*1H/q+2;;/p-2.

What are the key properties of 3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide?

3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide has a molecular weight of 678.51 g/mol, XLogP of 1.27, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide is sourced from PubChem (CID 24743185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).