[4-[10-(4-cyanatophenyl)-3,6,7-tris(4-formylphenyl)-1,4,5,8,9-pentakis(1-methylpyridin-1-ium-4-yl)decan-2-yl]phenyl] cyanate

C75H70N7O5+5 — CID 142891552

About [4-[10-(4-cyanatophenyl)-3,6,7-tris(4-formylphenyl)-1,4,5,8,9-pentakis(1-methylpyridin-1-ium-4-yl)decan-2-yl]phenyl] cyanate

[4-[10-(4-cyanatophenyl)-3,6,7-tris(4-formylphenyl)-1,4,5,8,9-pentakis(1-methylpyridin-1-ium-4-yl)decan-2-yl]phenyl] cyanate (PubChem CID 142891552) has the molecular formula C75H70N7O5+5 and a molecular weight of 1149.43 g/mol. Its IUPAC name is [4-[10-(4-cyanatophenyl)-3,6,7-tris(4-formylphenyl)-1,4,5,8,9-pentakis(1-methylpyridin-1-ium-4-yl)decan-2-yl]phenyl] cyanate.

Molecular Properties

• Compound Name: [4-[10-(4-cyanatophenyl)-3,6,7-tris(4-formylphenyl)-1,4,5,8,9-pentakis(1-methylpyridin-1-ium-4-yl)decan-2-yl]phenyl] cyanate
• PubChem CID: 142891552
• Molecular Formula: C75H70N7O5+5
• Molecular Weight: 1149.43 g/mol
• Exact Mass: 1148.54
• IUPAC Name: [4-[10-(4-cyanatophenyl)-3,6,7-tris(4-formylphenyl)-1,4,5,8,9-pentakis(1-methylpyridin-1-ium-4-yl)decan-2-yl]phenyl] cyanate
• SMILES: C[n+]1ccc(CC(c2ccc(OC#N)cc2)C(c2ccc(C=O)cc2)C(c2cc[n+](C)cc2)C(c2cc[n+](C)cc2)C(c2ccc(C=O)cc2)C(c2ccc(C=O)cc2)C(c2cc[n+](C)cc2)C(Cc2ccc(OC#N)cc2)c2cc[n+](C)cc2)cc1
• InChI: InChI=1S/C75H70N7O5/c1-78-36-26-54(27-37-78)47-68(58-20-24-67(25-21-58)87-52-77)70(60-14-6-55(48-83)7-15-60)73(64-32-42-81(4)43-33-64)75(65-34-44-82(5)45-35-65)74(62-18-10-57(50-85)11-19-62)72(61-16-8-56(49-84)9-17-61)71(63-30-40-80(3)41-31-63)69(59-28-38-79(2)39-29-59)46-53-12-22-66(23-13-53)86-51-76/h6-45,48-50,68-75H,46-47H2,1-5H3/q+5
• InChIKey: LYLSGTLKMCLZQV-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 136.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1149.43
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[10-(4-cyanatophenyl)-3,6,7-tris(4-formylphenyl)-1,4,5,8,9-pentakis(1-methylpyridin-1-ium-4-yl)decan-2-yl]phenyl] cyanate?

The IUPAC name of [4-[10-(4-cyanatophenyl)-3,6,7-tris(4-formylphenyl)-1,4,5,8,9-pentakis(1-methylpyridin-1-ium-4-yl)decan-2-yl]phenyl] cyanate (CID 142891552) is [4-[10-(4-cyanatophenyl)-3,6,7-tris(4-formylphenyl)-1,4,5,8,9-pentakis(1-methylpyridin-1-ium-4-yl)decan-2-yl]phenyl] cyanate.

What is the SMILES notation for [4-[10-(4-cyanatophenyl)-3,6,7-tris(4-formylphenyl)-1,4,5,8,9-pentakis(1-methylpyridin-1-ium-4-yl)decan-2-yl]phenyl] cyanate?

The canonical SMILES for [4-[10-(4-cyanatophenyl)-3,6,7-tris(4-formylphenyl)-1,4,5,8,9-pentakis(1-methylpyridin-1-ium-4-yl)decan-2-yl]phenyl] cyanate is C[n+]1ccc(CC(c2ccc(OC#N)cc2)C(c2ccc(C=O)cc2)C(c2cc[n+](C)cc2)C(c2cc[n+](C)cc2)C(c2ccc(C=O)cc2)C(c2ccc(C=O)cc2)C(c2cc[n+](C)cc2)C(Cc2ccc(OC#N)cc2)c2cc[n+](C)cc2)cc1.

What is the InChIKey of [4-[10-(4-cyanatophenyl)-3,6,7-tris(4-formylphenyl)-1,4,5,8,9-pentakis(1-methylpyridin-1-ium-4-yl)decan-2-yl]phenyl] cyanate?

The InChIKey is LYLSGTLKMCLZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H70N7O5/c1-78-36-26-54(27-37-78)47-68(58-20-24-67(25-21-58)87-52-77)70(60-14-6-55(48-83)7-15-60)73(64-32-42-81(4)43-33-64)75(65-34-44-82(5)45-35-65)74(62-18-10-57(50-85)11-19-62)72(61-16-8-56(49-84)9-17-61)71(63-30-40-80(3)41-31-63)69(59-28-38-79(2)39-29-59)46-53-12-22-66(23-13-53)86-51-76/h6-45,48-50,68-75H,46-47H2,1-5H3/q+5.

What are the key properties of [4-[10-(4-cyanatophenyl)-3,6,7-tris(4-formylphenyl)-1,4,5,8,9-pentakis(1-methylpyridin-1-ium-4-yl)decan-2-yl]phenyl] cyanate?

[4-[10-(4-cyanatophenyl)-3,6,7-tris(4-formylphenyl)-1,4,5,8,9-pentakis(1-methylpyridin-1-ium-4-yl)decan-2-yl]phenyl] cyanate has a molecular weight of 1149.43 g/mol, XLogP of 11.02, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[10-(4-cyanatophenyl)-3,6,7-tris(4-formylphenyl)-1,4,5,8,9-pentakis(1-methylpyridin-1-ium-4-yl)decan-2-yl]phenyl] cyanate is sourced from PubChem (CID 142891552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).