bis(16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene);tetrakis(trifluoromethanesulfonate)

C64H52F12N4O12S4 — CID 139092552

About bis(16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene);tetrakis(trifluoromethanesulfonate)

bis(16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene);tetrakis(trifluoromethanesulfonate) (PubChem CID 139092552) has the molecular formula C64H52F12N4O12S4 and a molecular weight of 1425.38 g/mol. Its IUPAC name is bis(16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene);tetrakis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: bis(16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene);tetrakis(trifluoromethanesulfonate)
• PubChem CID: 139092552
• Molecular Formula: C64H52F12N4O12S4
• Molecular Weight: 1425.38 g/mol
• Exact Mass: 1424.23
• IUPAC Name: bis(16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene);tetrakis(trifluoromethanesulfonate)
• SMILES: Cc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1c3ccccc3cc[n+]1CC2.Cc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1c3ccccc3cc[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/2C30H26N2.4CHF3O3S/c2*1-19-20(2)24-14-18-32-16-12-22-8-4-6-10-26(22)30(32)28(24)27-23(19)13-17-31-15-11-21-7-3-5-9-25(21)29(27)31;4*2-1(3,4)8(5,6)7/h2*3-12,15-16H,13-14,17-18H2,1-2H3;4*(H,5,6,7)/q2*+2;;;;/p-4
• InChIKey: ROUGFUSXJXAAKL-UHFFFAOYSA-J
• XLogP: 11.47
• TPSA: 244.32 Ų
• H-Bond Acceptors: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1425.38
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene);tetrakis(trifluoromethanesulfonate)?

The IUPAC name of bis(16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene);tetrakis(trifluoromethanesulfonate) (CID 139092552) is bis(16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene);tetrakis(trifluoromethanesulfonate).

What is the SMILES notation for bis(16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene);tetrakis(trifluoromethanesulfonate)?

The canonical SMILES for bis(16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene);tetrakis(trifluoromethanesulfonate) is Cc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1c3ccccc3cc[n+]1CC2.Cc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1c3ccccc3cc[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of bis(16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene);tetrakis(trifluoromethanesulfonate)?

The InChIKey is ROUGFUSXJXAAKL-UHFFFAOYSA-J. The full InChI is InChI=1S/2C30H26N2.4CHF3O3S/c2*1-19-20(2)24-14-18-32-16-12-22-8-4-6-10-26(22)30(32)28(24)27-23(19)13-17-31-15-11-21-7-3-5-9-25(21)29(27)31;4*2-1(3,4)8(5,6)7/h2*3-12,15-16H,13-14,17-18H2,1-2H3;4*(H,5,6,7)/q2*+2;;;;/p-4.

What are the key properties of bis(16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene);tetrakis(trifluoromethanesulfonate)?

bis(16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene);tetrakis(trifluoromethanesulfonate) has a molecular weight of 1425.38 g/mol, XLogP of 11.47, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene);tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139092552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).