1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3-phenylpyridin-1-ium tribromide

C54H48Br3N3 — CID 23729371

IUPAC1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3-phenylpyridin-1-ium tribromide
SMILESC(#Cc1cc(C#CCCC[n+]2cccc(-c3ccccc3)c2)cc(C#CCCC[n+]2cccc(-c3ccccc3)c2)c1)CCC[n+]1cccc(-c2ccccc2)c1.[Br-].[Br-].[Br-]
InChIInChI=1S/C54H48N3.3BrH/c1-10-25-49(26-11-1)52-31-19-37-55(43-52)34-16-4-7-22-46-40-47(23-8-5-17-35-56-38-20-32-53(44-56)50-27-12-2-13-28-50)42-48(41-46)24-9-6-18-36-57-39-21-33-54(45-57)51-29-14-3-15-30-51;;;/h1-3,10-15,19-21,25-33,37-45H,4-6,16-18,34-36H2;3*1H/q+3;;;/p-3
InChIKeyUZRDNGGDNQWREX-UHFFFAOYSA-K
MW978.71 g/mol
LogP1.06
Rot. Bonds12

About 1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3-phenylpyridin-1-ium tribromide

1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3-phenylpyridin-1-ium tribromide (PubChem CID 23729371) has the molecular formula C54H48Br3N3 and a molecular weight of 978.71 g/mol. Its IUPAC name is 1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3-phenylpyridin-1-ium tribromide.

Molecular Properties

Compound Name1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3-phenylpyridin-1-ium tribromide
PubChem CID23729371
Molecular FormulaC54H48Br3N3
Molecular Weight978.71 g/mol
Exact Mass975.14
IUPAC Name1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3-phenylpyridin-1-ium tribromide
SMILESC(#Cc1cc(C#CCCC[n+]2cccc(-c3ccccc3)c2)cc(C#CCCC[n+]2cccc(-c3ccccc3)c2)c1)CCC[n+]1cccc(-c2ccccc2)c1.[Br-].[Br-].[Br-]
InChIInChI=1S/C54H48N3.3BrH/c1-10-25-49(26-11-1)52-31-19-37-55(43-52)34-16-4-7-22-46-40-47(23-8-5-17-35-56-38-20-32-53(44-56)50-27-12-2-13-28-50)42-48(41-46)24-9-6-18-36-57-39-21-33-54(45-57)51-29-14-3-15-30-51;;;/h1-3,10-15,19-21,25-33,37-45H,4-6,16-18,34-36H2;3*1H/q+3;;;/p-3
InChIKeyUZRDNGGDNQWREX-UHFFFAOYSA-K
XLogP1.06
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500978.71
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3-phenylpyridin-1-ium tribromide?
The IUPAC name of 1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3-phenylpyridin-1-ium tribromide (CID 23729371) is 1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3-phenylpyridin-1-ium tribromide.
What is the SMILES notation for 1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3-phenylpyridin-1-ium tribromide?
The canonical SMILES for 1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3-phenylpyridin-1-ium tribromide is C(#Cc1cc(C#CCCC[n+]2cccc(-c3ccccc3)c2)cc(C#CCCC[n+]2cccc(-c3ccccc3)c2)c1)CCC[n+]1cccc(-c2ccccc2)c1.[Br-].[Br-].[Br-].
What is the InChIKey of 1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3-phenylpyridin-1-ium tribromide?
The InChIKey is UZRDNGGDNQWREX-UHFFFAOYSA-K. The full InChI is InChI=1S/C54H48N3.3BrH/c1-10-25-49(26-11-1)52-31-19-37-55(43-52)34-16-4-7-22-46-40-47(23-8-5-17-35-56-38-20-32-53(44-56)50-27-12-2-13-28-50)42-48(41-46)24-9-6-18-36-57-39-21-33-54(45-57)51-29-14-3-15-30-51;;;/h1-3,10-15,19-21,25-33,37-45H,4-6,16-18,34-36H2;3*1H/q+3;;;/p-3.
What are the key properties of 1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3-phenylpyridin-1-ium tribromide?
1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3-phenylpyridin-1-ium tribromide has a molecular weight of 978.71 g/mol, XLogP of 1.06, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3-phenylpyridin-1-ium tribromide is sourced from PubChem (CID 23729371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).