(1S)-9,9-dimethyl-15,20-diphenyl-2,16-dioxa-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3,5,7,10(18),11,13(17),14,19-octaene;9,9-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[8.6.2.21,4.03,8.014,18]icosa-3,5,7,10,12,14(18),15,19-octaene

C60H48N4O4+4 — CID 91041449

About (1S)-9,9-dimethyl-15,20-diphenyl-2,16-dioxa-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3,5,7,10(18),11,13(17),14,19-octaene;9,9-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[8.6.2.21,4.03,8.014,18]icosa-3,5,7,10,12,14(18),15,19-octaene

(1S)-9,9-dimethyl-15,20-diphenyl-2,16-dioxa-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3,5,7,10(18),11,13(17),14,19-octaene;9,9-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[8.6.2.21,4.03,8.014,18]icosa-3,5,7,10,12,14(18),15,19-octaene (PubChem CID 91041449) has the molecular formula C60H48N4O4+4 and a molecular weight of 889.07 g/mol. Its IUPAC name is (1S)-9,9-dimethyl-15,20-diphenyl-2,16-dioxa-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3,5,7,10(18),11,13(17),14,19-octaene;9,9-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[8.6.2.21,4.03,8.014,18]icosa-3,5,7,10,12,14(18),15,19-octaene.

Molecular Properties

• Compound Name: (1S)-9,9-dimethyl-15,20-diphenyl-2,16-dioxa-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3,5,7,10(18),11,13(17),14,19-octaene;9,9-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[8.6.2.21,4.03,8.014,18]icosa-3,5,7,10,12,14(18),15,19-octaene
• PubChem CID: 91041449
• Molecular Formula: C60H48N4O4+4
• Molecular Weight: 889.07 g/mol
• Exact Mass: 888.37
• IUPAC Name: (1S)-9,9-dimethyl-15,20-diphenyl-2,16-dioxa-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3,5,7,10(18),11,13(17),14,19-octaene;9,9-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[8.6.2.21,4.03,8.014,18]icosa-3,5,7,10,12,14(18),15,19-octaene
• SMILES: CC1(C)c2ccc3c(c2)O[C@]2(Oc4c(cccc41)C=[N+]2c1ccccc1)[N+](c1ccccc1)=C3.CC1(C)c2cccc3c2OC2(Oc4c(cccc41)C=[N+]2c1ccccc1)[N+](c1ccccc1)=C3
• InChI: InChI=1S/2C30H24N2O2/c1-29(2)25-17-9-11-21-19-31(23-13-5-3-6-14-23)30(33-27(21)25)32(24-15-7-4-8-16-24)20-22-12-10-18-26(29)28(22)34-30;1-29(2)23-17-16-21-19-31(24-11-5-3-6-12-24)30(33-27(21)18-23)32(25-13-7-4-8-14-25)20-22-10-9-15-26(29)28(22)34-30/h2*3-20H,1-2H3/q2*+2/t;30-/m.0/s1
• InChIKey: XQWBGHSQGFDSEA-ILKYQPPNSA-N
• XLogP: 11.90
• TPSA: 48.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.07
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-9,9-dimethyl-15,20-diphenyl-2,16-dioxa-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3,5,7,10(18),11,13(17),14,19-octaene;9,9-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[8.6.2.21,4.03,8.014,18]icosa-3,5,7,10,12,14(18),15,19-octaene?

The IUPAC name of (1S)-9,9-dimethyl-15,20-diphenyl-2,16-dioxa-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3,5,7,10(18),11,13(17),14,19-octaene;9,9-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[8.6.2.21,4.03,8.014,18]icosa-3,5,7,10,12,14(18),15,19-octaene (CID 91041449) is (1S)-9,9-dimethyl-15,20-diphenyl-2,16-dioxa-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3,5,7,10(18),11,13(17),14,19-octaene;9,9-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[8.6.2.21,4.03,8.014,18]icosa-3,5,7,10,12,14(18),15,19-octaene.

What is the SMILES notation for (1S)-9,9-dimethyl-15,20-diphenyl-2,16-dioxa-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3,5,7,10(18),11,13(17),14,19-octaene;9,9-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[8.6.2.21,4.03,8.014,18]icosa-3,5,7,10,12,14(18),15,19-octaene?

The canonical SMILES for (1S)-9,9-dimethyl-15,20-diphenyl-2,16-dioxa-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3,5,7,10(18),11,13(17),14,19-octaene;9,9-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[8.6.2.21,4.03,8.014,18]icosa-3,5,7,10,12,14(18),15,19-octaene is CC1(C)c2ccc3c(c2)O[C@]2(Oc4c(cccc41)C=[N+]2c1ccccc1)[N+](c1ccccc1)=C3.CC1(C)c2cccc3c2OC2(Oc4c(cccc41)C=[N+]2c1ccccc1)[N+](c1ccccc1)=C3.

What is the InChIKey of (1S)-9,9-dimethyl-15,20-diphenyl-2,16-dioxa-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3,5,7,10(18),11,13(17),14,19-octaene;9,9-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[8.6.2.21,4.03,8.014,18]icosa-3,5,7,10,12,14(18),15,19-octaene?

The InChIKey is XQWBGHSQGFDSEA-ILKYQPPNSA-N. The full InChI is InChI=1S/2C30H24N2O2/c1-29(2)25-17-9-11-21-19-31(23-13-5-3-6-14-23)30(33-27(21)25)32(24-15-7-4-8-16-24)20-22-12-10-18-26(29)28(22)34-30;1-29(2)23-17-16-21-19-31(24-11-5-3-6-12-24)30(33-27(21)18-23)32(25-13-7-4-8-14-25)20-22-10-9-15-26(29)28(22)34-30/h2*3-20H,1-2H3/q2*+2/t;30-/m.0/s1.

What are the key properties of (1S)-9,9-dimethyl-15,20-diphenyl-2,16-dioxa-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3,5,7,10(18),11,13(17),14,19-octaene;9,9-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[8.6.2.21,4.03,8.014,18]icosa-3,5,7,10,12,14(18),15,19-octaene?

(1S)-9,9-dimethyl-15,20-diphenyl-2,16-dioxa-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3,5,7,10(18),11,13(17),14,19-octaene;9,9-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[8.6.2.21,4.03,8.014,18]icosa-3,5,7,10,12,14(18),15,19-octaene has a molecular weight of 889.07 g/mol, XLogP of 11.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-9,9-dimethyl-15,20-diphenyl-2,16-dioxa-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3,5,7,10(18),11,13(17),14,19-octaene;9,9-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[8.6.2.21,4.03,8.014,18]icosa-3,5,7,10,12,14(18),15,19-octaene is sourced from PubChem (CID 91041449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).