13-(4-phenylphenyl)-5-[13-(4-phenylphenyl)-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12,14,16,18-nonaen-5-yl]-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene

C60H40N4+2 — CID 123209331

About 13-(4-phenylphenyl)-5-[13-(4-phenylphenyl)-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12,14,16,18-nonaen-5-yl]-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene

13-(4-phenylphenyl)-5-[13-(4-phenylphenyl)-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12,14,16,18-nonaen-5-yl]-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene (PubChem CID 123209331) has the molecular formula C60H40N4+2 and a molecular weight of 817.01 g/mol. Its IUPAC name is 13-(4-phenylphenyl)-5-[13-(4-phenylphenyl)-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12,14,16,18-nonaen-5-yl]-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene.

Molecular Properties

• Compound Name: 13-(4-phenylphenyl)-5-[13-(4-phenylphenyl)-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12,14,16,18-nonaen-5-yl]-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene
• PubChem CID: 123209331
• Molecular Formula: C60H40N4+2
• Molecular Weight: 817.01 g/mol
• Exact Mass: 816.32
• IUPAC Name: 13-(4-phenylphenyl)-5-[13-(4-phenylphenyl)-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12,14,16,18-nonaen-5-yl]-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene
• SMILES: C1=CC2=[N+](c3ccc(-c4ccccc4)cc3)c3ccccc3N3c4ccc(-c5ccc6c(c5)c5cccc7c5n6C5C=CC=CC5=[N+]7c5ccc(-c6ccccc6)cc5)cc4C(=C1)C23
• InChI: InChI=1S/C60H40N4/c1-3-13-39(14-4-1)41-25-31-45(32-26-41)61-53-19-7-9-21-55(53)63-51-35-29-43(37-49(51)47-17-11-23-57(61)59(47)63)44-30-36-52-50(38-44)48-18-12-24-58-60(48)64(52)56-22-10-8-20-54(56)62(58)46-33-27-42(28-34-46)40-15-5-2-6-16-40/h1-38,55,60H/q+2
• InChIKey: FWVSSXXJANULKZ-UHFFFAOYSA-N
• XLogP: 14.51
• TPSA: 14.19 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.01
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-(4-phenylphenyl)-5-[13-(4-phenylphenyl)-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12,14,16,18-nonaen-5-yl]-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene?

The IUPAC name of 13-(4-phenylphenyl)-5-[13-(4-phenylphenyl)-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12,14,16,18-nonaen-5-yl]-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene (CID 123209331) is 13-(4-phenylphenyl)-5-[13-(4-phenylphenyl)-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12,14,16,18-nonaen-5-yl]-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene.

What is the SMILES notation for 13-(4-phenylphenyl)-5-[13-(4-phenylphenyl)-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12,14,16,18-nonaen-5-yl]-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene?

The canonical SMILES for 13-(4-phenylphenyl)-5-[13-(4-phenylphenyl)-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12,14,16,18-nonaen-5-yl]-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene is C1=CC2=[N+](c3ccc(-c4ccccc4)cc3)c3ccccc3N3c4ccc(-c5ccc6c(c5)c5cccc7c5n6C5C=CC=CC5=[N+]7c5ccc(-c6ccccc6)cc5)cc4C(=C1)C23.

What is the InChIKey of 13-(4-phenylphenyl)-5-[13-(4-phenylphenyl)-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12,14,16,18-nonaen-5-yl]-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene?

The InChIKey is FWVSSXXJANULKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N4/c1-3-13-39(14-4-1)41-25-31-45(32-26-41)61-53-19-7-9-21-55(53)63-51-35-29-43(37-49(51)47-17-11-23-57(61)59(47)63)44-30-36-52-50(38-44)48-18-12-24-58-60(48)64(52)56-22-10-8-20-54(56)62(58)46-33-27-42(28-34-46)40-15-5-2-6-16-40/h1-38,55,60H/q+2.

What are the key properties of 13-(4-phenylphenyl)-5-[13-(4-phenylphenyl)-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12,14,16,18-nonaen-5-yl]-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene?

13-(4-phenylphenyl)-5-[13-(4-phenylphenyl)-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12,14,16,18-nonaen-5-yl]-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene has a molecular weight of 817.01 g/mol, XLogP of 14.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-phenylphenyl)-5-[13-(4-phenylphenyl)-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12,14,16,18-nonaen-5-yl]-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene is sourced from PubChem (CID 123209331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).