8'-(spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene]-8'-ylmethyl)spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene]

C65H40N12+8 — CID 146827956

About 8'-(spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene]-8'-ylmethyl)spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene]

8'-(spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene]-8'-ylmethyl)spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene] (PubChem CID 146827956) has the molecular formula C65H40N12+8 and a molecular weight of 989.12 g/mol. Its IUPAC name is 8'-(spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene]-8'-ylmethyl)spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene].

Molecular Properties

• Compound Name: 8'-(spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene]-8'-ylmethyl)spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene]
• PubChem CID: 146827956
• Molecular Formula: C65H40N12+8
• Molecular Weight: 989.12 g/mol
• Exact Mass: 988.35
• IUPAC Name: 8'-(spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene]-8'-ylmethyl)spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene]
• SMILES: c1ccc2c(c1)ccc1[n+]2C2([n+]3cccc4c5nc(Cc6nc7c8ccc[n+]9c8c8c(ccc[n+]8C98[n+]9c(ccc%10ccccc%109)-c9ccc%10ccccc%10[n+]98)c7[nH]6)[nH]c5c5ccc[n+]2c5c43)[n+]2c-1ccc1ccccc12
• InChI: InChI=1S/C65H38N12/c1-5-21-46-38(13-1)25-29-50-51-30-26-39-14-2-6-22-47(39)75(51)64(74(46)50)70-33-9-17-42-56-57(43-18-10-34-71(64)61(43)60(42)70)67-54(66-56)37-55-68-58-44-19-11-35-72-62(44)63-45(59(58)69-55)20-12-36-73(63)65(72)76-48-23-7-3-15-40(48)27-31-52(76)53-32-28-41-16-4-8-24-49(41)77(53)65/h1-36H,37H2/q+6/p+2
• InChIKey: UOJGIFFWQMPWRI-UHFFFAOYSA-P
• XLogP: 7.57
• TPSA: 88.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.12
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 8'-(spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene]-8'-ylmethyl)spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene]?

The IUPAC name of 8'-(spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene]-8'-ylmethyl)spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene] (CID 146827956) is 8'-(spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene]-8'-ylmethyl)spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene].

What is the SMILES notation for 8'-(spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene]-8'-ylmethyl)spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene]?

The canonical SMILES for 8'-(spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene]-8'-ylmethyl)spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene] is c1ccc2c(c1)ccc1[n+]2C2([n+]3cccc4c5nc(Cc6nc7c8ccc[n+]9c8c8c(ccc[n+]8C98[n+]9c(ccc%10ccccc%109)-c9ccc%10ccccc%10[n+]98)c7[nH]6)[nH]c5c5ccc[n+]2c5c43)[n+]2c-1ccc1ccccc12.

What is the InChIKey of 8'-(spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene]-8'-ylmethyl)spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene]?

The InChIKey is UOJGIFFWQMPWRI-UHFFFAOYSA-P. The full InChI is InChI=1S/C65H38N12/c1-5-21-46-38(13-1)25-29-50-51-30-26-39-14-2-6-22-47(39)75(51)64(74(46)50)70-33-9-17-42-56-57(43-18-10-34-71(64)61(43)60(42)70)67-54(66-56)37-55-68-58-44-19-11-35-72-62(44)63-45(59(58)69-55)20-12-36-73(63)65(72)76-48-23-7-3-15-40(48)27-31-52(76)53-32-28-41-16-4-8-24-49(41)77(53)65/h1-36H,37H2/q+6/p+2.

What are the key properties of 8'-(spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene]-8'-ylmethyl)spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene]?

8'-(spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene]-8'-ylmethyl)spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene] has a molecular weight of 989.12 g/mol, XLogP of 7.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8'-(spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene]-8'-ylmethyl)spiro[11,13-diazoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-12,18'-7,9-diaza-1,15-diazoniapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,7,10,12,14,16-octaene] is sourced from PubChem (CID 146827956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).