3-(8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaen-34-yl)dibenzothiophene 5,5-dioxide

C45H25N5O2S+2 — CID 162008989

About 3-(8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaen-34-yl)dibenzothiophene 5,5-dioxide

3-(8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaen-34-yl)dibenzothiophene 5,5-dioxide (PubChem CID 162008989) has the molecular formula C45H25N5O2S+2 and a molecular weight of 699.80 g/mol. Its IUPAC name is 3-(8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaen-34-yl)dibenzothiophene 5,5-dioxide.

Molecular Properties

• Compound Name: 3-(8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaen-34-yl)dibenzothiophene 5,5-dioxide
• PubChem CID: 162008989
• Molecular Formula: C45H25N5O2S+2
• Molecular Weight: 699.80 g/mol
• Exact Mass: 699.17
• IUPAC Name: 3-(8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaen-34-yl)dibenzothiophene 5,5-dioxide
• SMILES: O=S1(=O)c2ccccc2-c2ccc(-c3cn4[n+](c3)C35c6c(cccc6-4)-n4c6ccccc6c6cc7c8ccccc8n(c7c3c64)-c3cccc[n+]35)cc21
• InChI: InChI=1S/C45H25N5O2S/c51-53(52)38-17-6-3-12-30(38)31-20-19-26(22-39(31)53)27-24-47-36-15-9-16-37-41(36)45(48(47)25-27)42-43-32(28-10-1-4-13-34(28)49(37)43)23-33-29-11-2-5-14-35(29)50(44(33)42)40-18-7-8-21-46(40)45/h1-25H/q+2
• InChIKey: DBJMAKRBRZHQGW-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 56.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.80
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaen-34-yl)dibenzothiophene 5,5-dioxide?

The IUPAC name of 3-(8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaen-34-yl)dibenzothiophene 5,5-dioxide (CID 162008989) is 3-(8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaen-34-yl)dibenzothiophene 5,5-dioxide.

What is the SMILES notation for 3-(8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaen-34-yl)dibenzothiophene 5,5-dioxide?

The canonical SMILES for 3-(8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaen-34-yl)dibenzothiophene 5,5-dioxide is O=S1(=O)c2ccccc2-c2ccc(-c3cn4[n+](c3)C35c6c(cccc6-4)-n4c6ccccc6c6cc7c8ccccc8n(c7c3c64)-c3cccc[n+]35)cc21.

What is the InChIKey of 3-(8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaen-34-yl)dibenzothiophene 5,5-dioxide?

The InChIKey is DBJMAKRBRZHQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5O2S/c51-53(52)38-17-6-3-12-30(38)31-20-19-26(22-39(31)53)27-24-47-36-15-9-16-37-41(36)45(48(47)25-27)42-43-32(28-10-1-4-13-34(28)49(37)43)23-33-29-11-2-5-14-35(29)50(44(33)42)40-18-7-8-21-46(40)45/h1-25H/q+2.

What are the key properties of 3-(8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaen-34-yl)dibenzothiophene 5,5-dioxide?

3-(8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaen-34-yl)dibenzothiophene 5,5-dioxide has a molecular weight of 699.80 g/mol, XLogP of 7.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaen-34-yl)dibenzothiophene 5,5-dioxide is sourced from PubChem (CID 162008989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).