1-[6-[10-(6-cyclopenta-1,2,4-trien-1-ylhexyl)perylen-3-yl]hexyl]-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium

C65H82N2+2 — CID 177404132

About 1-[6-[10-(6-cyclopenta-1,2,4-trien-1-ylhexyl)perylen-3-yl]hexyl]-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium

1-[6-[10-(6-cyclopenta-1,2,4-trien-1-ylhexyl)perylen-3-yl]hexyl]-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 177404132) has the molecular formula C65H82N2+2 and a molecular weight of 891.38 g/mol. Its IUPAC name is 1-[6-[10-(6-cyclopenta-1,2,4-trien-1-ylhexyl)perylen-3-yl]hexyl]-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1-[6-[10-(6-cyclopenta-1,2,4-trien-1-ylhexyl)perylen-3-yl]hexyl]-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
• PubChem CID: 177404132
• Molecular Formula: C65H82N2+2
• Molecular Weight: 891.38 g/mol
• Exact Mass: 890.65
• IUPAC Name: 1-[6-[10-(6-cyclopenta-1,2,4-trien-1-ylhexyl)perylen-3-yl]hexyl]-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
• SMILES: CCCCCCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCc3ccc4c5ccc(CCCCCCC6=C=CC=C6)c6cccc(c7cccc3c74)c65)cc2)cc1
• InChI: InChI=1S/C65H82N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-47-66-49-43-54(44-50-66)55-45-51-67(52-46-55)48-27-20-18-23-34-57-40-42-63-62-41-39-56(33-22-17-16-21-30-53-31-24-25-32-53)58-35-28-37-60(64(58)62)61-38-29-36-59(57)65(61)63/h24-25,28-29,31,35-46,49-52H,2-23,26-27,30,33-34,47-48H2,1H3/q+2
• InChIKey: DCEXGRBBGMFUPT-UHFFFAOYSA-N
• XLogP: 18.19
• TPSA: 7.76 Ų
• Rotatable Bonds: 32
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.38
LogP ≤ 5	18.19
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[10-(6-cyclopenta-1,2,4-trien-1-ylhexyl)perylen-3-yl]hexyl]-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium?

The IUPAC name of 1-[6-[10-(6-cyclopenta-1,2,4-trien-1-ylhexyl)perylen-3-yl]hexyl]-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium (CID 177404132) is 1-[6-[10-(6-cyclopenta-1,2,4-trien-1-ylhexyl)perylen-3-yl]hexyl]-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium.

What is the SMILES notation for 1-[6-[10-(6-cyclopenta-1,2,4-trien-1-ylhexyl)perylen-3-yl]hexyl]-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium?

The canonical SMILES for 1-[6-[10-(6-cyclopenta-1,2,4-trien-1-ylhexyl)perylen-3-yl]hexyl]-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium is CCCCCCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCc3ccc4c5ccc(CCCCCCC6=C=CC=C6)c6cccc(c7cccc3c74)c65)cc2)cc1.

What is the InChIKey of 1-[6-[10-(6-cyclopenta-1,2,4-trien-1-ylhexyl)perylen-3-yl]hexyl]-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium?

The InChIKey is DCEXGRBBGMFUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H82N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-47-66-49-43-54(44-50-66)55-45-51-67(52-46-55)48-27-20-18-23-34-57-40-42-63-62-41-39-56(33-22-17-16-21-30-53-31-24-25-32-53)58-35-28-37-60(64(58)62)61-38-29-36-59(57)65(61)63/h24-25,28-29,31,35-46,49-52H,2-23,26-27,30,33-34,47-48H2,1H3/q+2.

What are the key properties of 1-[6-[10-(6-cyclopenta-1,2,4-trien-1-ylhexyl)perylen-3-yl]hexyl]-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium?

1-[6-[10-(6-cyclopenta-1,2,4-trien-1-ylhexyl)perylen-3-yl]hexyl]-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 891.38 g/mol, XLogP of 18.19, 32 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[10-(6-cyclopenta-1,2,4-trien-1-ylhexyl)perylen-3-yl]hexyl]-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 177404132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).