5,6,9,12,12,13,13-heptamethyl-10-phenyl-16-[2,4,6-tri(propan-2-yl)phenyl]-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene

C45H53N2+ — CID 161103119

About 5,6,9,12,12,13,13-heptamethyl-10-phenyl-16-[2,4,6-tri(propan-2-yl)phenyl]-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene

5,6,9,12,12,13,13-heptamethyl-10-phenyl-16-[2,4,6-tri(propan-2-yl)phenyl]-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene (PubChem CID 161103119) has the molecular formula C45H53N2+ and a molecular weight of 621.93 g/mol. Its IUPAC name is 5,6,9,12,12,13,13-heptamethyl-10-phenyl-16-[2,4,6-tri(propan-2-yl)phenyl]-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene.

Molecular Properties

• Compound Name: 5,6,9,12,12,13,13-heptamethyl-10-phenyl-16-[2,4,6-tri(propan-2-yl)phenyl]-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene
• PubChem CID: 161103119
• Molecular Formula: C45H53N2+
• Molecular Weight: 621.93 g/mol
• Exact Mass: 621.42
• IUPAC Name: 5,6,9,12,12,13,13-heptamethyl-10-phenyl-16-[2,4,6-tri(propan-2-yl)phenyl]-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene
• SMILES: Cc1ccc2c3cc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc4c3n3c(c(-c5ccccc5)[n+](C)c3c2c1C)C(C)(C)C4(C)C
• InChI: InChI=1S/C45H53N2/c1-25(2)31-21-34(26(3)4)39(35(22-31)27(5)6)32-23-36-33-20-19-28(7)29(8)38(33)43-46(13)40(30-17-15-14-16-18-30)42-45(11,12)44(9,10)37(24-32)41(36)47(42)43/h14-27H,1-13H3/q+1
• InChIKey: NBILPBPWTBBDFS-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.93
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'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 5,6,9,12,12,13,13-heptamethyl-10-phenyl-16-[2,4,6-tri(propan-2-yl)phenyl]-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene?

The IUPAC name of 5,6,9,12,12,13,13-heptamethyl-10-phenyl-16-[2,4,6-tri(propan-2-yl)phenyl]-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene (CID 161103119) is 5,6,9,12,12,13,13-heptamethyl-10-phenyl-16-[2,4,6-tri(propan-2-yl)phenyl]-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene.

What is the SMILES notation for 5,6,9,12,12,13,13-heptamethyl-10-phenyl-16-[2,4,6-tri(propan-2-yl)phenyl]-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene?

The canonical SMILES for 5,6,9,12,12,13,13-heptamethyl-10-phenyl-16-[2,4,6-tri(propan-2-yl)phenyl]-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene is Cc1ccc2c3cc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc4c3n3c(c(-c5ccccc5)[n+](C)c3c2c1C)C(C)(C)C4(C)C.

What is the InChIKey of 5,6,9,12,12,13,13-heptamethyl-10-phenyl-16-[2,4,6-tri(propan-2-yl)phenyl]-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene?

The InChIKey is NBILPBPWTBBDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N2/c1-25(2)31-21-34(26(3)4)39(35(22-31)27(5)6)32-23-36-33-20-19-28(7)29(8)38(33)43-46(13)40(30-17-15-14-16-18-30)42-45(11,12)44(9,10)37(24-32)41(36)47(42)43/h14-27H,1-13H3/q+1.

What are the key properties of 5,6,9,12,12,13,13-heptamethyl-10-phenyl-16-[2,4,6-tri(propan-2-yl)phenyl]-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene?

5,6,9,12,12,13,13-heptamethyl-10-phenyl-16-[2,4,6-tri(propan-2-yl)phenyl]-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene has a molecular weight of 621.93 g/mol, XLogP of 11.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6,9,12,12,13,13-heptamethyl-10-phenyl-16-[2,4,6-tri(propan-2-yl)phenyl]-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene is sourced from PubChem (CID 161103119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).