20-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene

C46H32N5+ — CID 123355268

About 20-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene

20-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene (PubChem CID 123355268) has the molecular formula C46H32N5+ and a molecular weight of 654.80 g/mol. Its IUPAC name is 20-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene.

Molecular Properties

• Compound Name: 20-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene
• PubChem CID: 123355268
• Molecular Formula: C46H32N5+
• Molecular Weight: 654.80 g/mol
• Exact Mass: 654.27
• IUPAC Name: 20-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene
• SMILES: C1=CC2=C3CC4=C(C=C3N(c3ccccc3)C2C=C1)C1=CC=CC2=[N+](c3nc(-c5ccccc5)cc(-c5ccccc5)n3)c3ccccc3N4C12
• InChI: InChI=1S/C46H32N5/c1-4-15-30(16-5-1)37-29-38(31-17-6-2-7-18-31)48-46(47-37)51-41-25-13-12-24-40(41)50-44-27-35-33-21-10-11-23-39(33)49(32-19-8-3-9-20-32)43(35)28-36(44)34-22-14-26-42(51)45(34)50/h1-26,28-29,39,45H,27H2/q+1
• InChIKey: GCINNAODCFXEKZ-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 35.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.80
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene?

The IUPAC name of 20-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene (CID 123355268) is 20-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene.

What is the SMILES notation for 20-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene?

The canonical SMILES for 20-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene is C1=CC2=C3CC4=C(C=C3N(c3ccccc3)C2C=C1)C1=CC=CC2=[N+](c3nc(-c5ccccc5)cc(-c5ccccc5)n3)c3ccccc3N4C12.

What is the InChIKey of 20-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene?

The InChIKey is GCINNAODCFXEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N5/c1-4-15-30(16-5-1)37-29-38(31-17-6-2-7-18-31)48-46(47-37)51-41-25-13-12-24-40(41)50-44-27-35-33-21-10-11-23-39(33)49(32-19-8-3-9-20-32)43(35)28-36(44)34-22-14-26-42(51)45(34)50/h1-26,28-29,39,45H,27H2/q+1.

What are the key properties of 20-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene?

20-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene has a molecular weight of 654.80 g/mol, XLogP of 9.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene is sourced from PubChem (CID 123355268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).