20-(4,6-diphenylpyrimidin-2-yl)-11-thia-1-aza-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

C40H27N4S+ — CID 123548729

About 20-(4,6-diphenylpyrimidin-2-yl)-11-thia-1-aza-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-thia-1-aza-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 123548729) has the molecular formula C40H27N4S+ and a molecular weight of 595.75 g/mol. Its IUPAC name is 20-(4,6-diphenylpyrimidin-2-yl)-11-thia-1-aza-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-thia-1-aza-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: 123548729
• Molecular Formula: C40H27N4S+
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.20
• IUPAC Name: 20-(4,6-diphenylpyrimidin-2-yl)-11-thia-1-aza-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=C3SC2C=C1)C1=CC=CC2=[N+](c3nc(-c5ccccc5)cc(-c5ccccc5)n3)c3ccccc3N4C12
• InChI: InChI=1S/C40H27N4S/c1-3-12-25(13-4-1)31-24-32(26-14-5-2-6-15-26)42-40(41-31)44-34-19-9-8-18-33(34)43-36-22-30-27-16-7-10-21-37(27)45-38(30)23-29(36)28-17-11-20-35(44)39(28)43/h1-21,23-24,37,39H,22H2/q+1
• InChIKey: UINQOUVEXFUWBB-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 32.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	8.86
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-thia-1-aza-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-thia-1-aza-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 123548729) is 20-(4,6-diphenylpyrimidin-2-yl)-11-thia-1-aza-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-thia-1-aza-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-thia-1-aza-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=C3SC2C=C1)C1=CC=CC2=[N+](c3nc(-c5ccccc5)cc(-c5ccccc5)n3)c3ccccc3N4C12.

What is the InChIKey of 20-(4,6-diphenylpyrimidin-2-yl)-11-thia-1-aza-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 UINQOUVEXFUWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N4S/c1-3-12-25(13-4-1)31-24-32(26-14-5-2-6-15-26)42-40(41-31)44-34-19-9-8-18-33(34)43-36-22-30-27-16-7-10-21-37(27)45-38(30)23-29(36)28-17-11-20-35(44)39(28)43/h1-21,23-24,37,39H,22H2/q+1.

What are the key properties of 20-(4,6-diphenylpyrimidin-2-yl)-11-thia-1-aza-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-thia-1-aza-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 595.75 g/mol, XLogP of 8.86, 3 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-thia-1-aza-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 123548729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).