4,4',6',9-tetraphenylspiro[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-15,2'-1,3-dioxane]

C40H30N2O2+2 — CID 59824653

About 4,4',6',9-tetraphenylspiro[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-15,2'-1,3-dioxane]

4,4',6',9-tetraphenylspiro[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-15,2'-1,3-dioxane] (PubChem CID 59824653) has the molecular formula C40H30N2O2+2 and a molecular weight of 570.69 g/mol. Its IUPAC name is 4,4',6',9-tetraphenylspiro[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-15,2'-1,3-dioxane].

Molecular Properties

• Compound Name: 4,4',6',9-tetraphenylspiro[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-15,2'-1,3-dioxane]
• PubChem CID: 59824653
• Molecular Formula: C40H30N2O2+2
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.23
• IUPAC Name: 4,4',6',9-tetraphenylspiro[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-15,2'-1,3-dioxane]
• SMILES: c1ccc(-c2cc[n+]3c4c2ccc2c(-c5ccccc5)cc[n+](c24)C32OC(c3ccccc3)CC(c3ccccc3)O2)cc1
• InChI: InChI=1S/C40H30N2O2/c1-5-13-28(14-6-1)32-23-25-41-38-34(32)21-22-35-33(29-15-7-2-8-16-29)24-26-42(39(35)38)40(41)43-36(30-17-9-3-10-18-30)27-37(44-40)31-19-11-4-12-20-31/h1-26,36-37H,27H2/q+2
• InChIKey: YJVXTQPSIGCSSF-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 26.22 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
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 4,4',6',9-tetraphenylspiro[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-15,2'-1,3-dioxane]?

The IUPAC name of 4,4',6',9-tetraphenylspiro[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-15,2'-1,3-dioxane] (CID 59824653) is 4,4',6',9-tetraphenylspiro[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-15,2'-1,3-dioxane].

What is the SMILES notation for 4,4',6',9-tetraphenylspiro[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-15,2'-1,3-dioxane]?

The canonical SMILES for 4,4',6',9-tetraphenylspiro[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-15,2'-1,3-dioxane] is c1ccc(-c2cc[n+]3c4c2ccc2c(-c5ccccc5)cc[n+](c24)C32OC(c3ccccc3)CC(c3ccccc3)O2)cc1.

What is the InChIKey of 4,4',6',9-tetraphenylspiro[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-15,2'-1,3-dioxane]?

The InChIKey is YJVXTQPSIGCSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N2O2/c1-5-13-28(14-6-1)32-23-25-41-38-34(32)21-22-35-33(29-15-7-2-8-16-29)24-26-42(39(35)38)40(41)43-36(30-17-9-3-10-18-30)27-37(44-40)31-19-11-4-12-20-31/h1-26,36-37H,27H2/q+2.

What are the key properties of 4,4',6',9-tetraphenylspiro[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-15,2'-1,3-dioxane]?

4,4',6',9-tetraphenylspiro[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-15,2'-1,3-dioxane] has a molecular weight of 570.69 g/mol, XLogP of 8.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4',6',9-tetraphenylspiro[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-15,2'-1,3-dioxane] is sourced from PubChem (CID 59824653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).