(1R)-10,10-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene

C30H24N2O2+2 — CID 158292494

About (1R)-10,10-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene

(1R)-10,10-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene (PubChem CID 158292494) has the molecular formula C30H24N2O2+2 and a molecular weight of 444.53 g/mol. Its IUPAC name is (1R)-10,10-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene.

Molecular Properties

• Compound Name: (1R)-10,10-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene
• PubChem CID: 158292494
• Molecular Formula: C30H24N2O2+2
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.18
• IUPAC Name: (1R)-10,10-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene
• SMILES: CC1(C)C2=[N+](c3ccccc3)[C@]3(Oc4cc1ccc4C=[N+]3c1ccccc1)Oc1ccccc12
• InChI: InChI=1S/C30H24N2O2/c1-29(2)22-18-17-21-20-31(23-11-5-3-6-12-23)30(34-27(21)19-22)32(24-13-7-4-8-14-24)28(29)25-15-9-10-16-26(25)33-30/h3-20H,1-2H3/q+2/t30-/m0/s1
• InChIKey: SXLOMQJNYXBHFY-PMERELPUSA-N
• XLogP: 5.97
• TPSA: 24.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	5.97
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 (1R)-10,10-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene?

The IUPAC name of (1R)-10,10-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene (CID 158292494) is (1R)-10,10-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene.

What is the SMILES notation for (1R)-10,10-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene?

The canonical SMILES for (1R)-10,10-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene is CC1(C)C2=[N+](c3ccccc3)[C@]3(Oc4cc1ccc4C=[N+]3c1ccccc1)Oc1ccccc12.

What is the InChIKey of (1R)-10,10-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene?

The InChIKey is SXLOMQJNYXBHFY-PMERELPUSA-N. The full InChI is InChI=1S/C30H24N2O2/c1-29(2)22-18-17-21-20-31(23-11-5-3-6-12-23)30(34-27(21)19-22)32(24-13-7-4-8-14-24)28(29)25-15-9-10-16-26(25)33-30/h3-20H,1-2H3/q+2/t30-/m0/s1.

What are the key properties of (1R)-10,10-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene?

(1R)-10,10-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene has a molecular weight of 444.53 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-10,10-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene is sourced from PubChem (CID 158292494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).