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);tetrabromide

C60H52Br4N4 — CID 139092550

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);tetrabromide

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);tetrabromide (PubChem CID 139092550) has the molecular formula C60H52Br4N4 and a molecular weight of 1148.72 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);tetrabromide.

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);tetrabromide
• PubChem CID: 139092550
• Molecular Formula: C60H52Br4N4
• Molecular Weight: 1148.72 g/mol
• Exact Mass: 1144.09
• 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);tetrabromide
• SMILES: Cc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1c3ccccc3cc[n+]1CC2.Cc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1c3ccccc3cc[n+]1CC2.[Br-].[Br-].[Br-].[Br-]
• InChI: InChI=1S/2C30H26N2.4BrH/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;;;;/h2*3-12,15-16H,13-14,17-18H2,1-2H3;4*1H/q2*+2;;;;/p-4
• InChIKey: UNALFELKIYOIGB-UHFFFAOYSA-J
• XLogP: -0.72
• TPSA: 15.52 Ų
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1148.72
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', '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);tetrabromide?

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);tetrabromide (CID 139092550) 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);tetrabromide.

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);tetrabromide?

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);tetrabromide is Cc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1c3ccccc3cc[n+]1CC2.Cc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1c3ccccc3cc[n+]1CC2.[Br-].[Br-].[Br-].[Br-].

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);tetrabromide?

The InChIKey is UNALFELKIYOIGB-UHFFFAOYSA-J. The full InChI is InChI=1S/2C30H26N2.4BrH/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;;;;/h2*3-12,15-16H,13-14,17-18H2,1-2H3;4*1H/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);tetrabromide?

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);tetrabromide has a molecular weight of 1148.72 g/mol, XLogP of -0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 0 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);tetrabromide is sourced from PubChem (CID 139092550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).