2,9-dibromo-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8,10,12,15-octaene

C42H6Br6F18N12 — CID 139092312

About 2,9-dibromo-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8,10,12,15-octaene

2,9-dibromo-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8,10,12,15-octaene (PubChem CID 139092312) has the molecular formula C42H6Br6F18N12 and a molecular weight of 1499.98 g/mol. Its IUPAC name is 2,9-dibromo-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8,10,12,15-octaene.

Molecular Properties

• Compound Name: 2,9-dibromo-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8,10,12,15-octaene
• PubChem CID: 139092312
• Molecular Formula: C42H6Br6F18N12
• Molecular Weight: 1499.98 g/mol
• Exact Mass: 1493.57
• IUPAC Name: 2,9-dibromo-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8,10,12,15-octaene
• SMILES: FC(F)(F)c1nc2cc(Br)c3nc(C(F)(F)F)nc4cc(Br)c(n1)c2c43.FC(F)(F)c1nc2cc(Br)c3nc(C(F)(F)F)nc4cc(Br)c(n1)c2c43.FC(F)(F)c1nc2cc(Br)c3nc(C(F)(F)F)nc4cc(Br)c(n1)c2c43
• InChI: InChI=1S/3C14H2Br2F6N4/c3*15-3-1-5-7-8-6(24-12(14(20,21)22)25-9(3)8)2-4(16)10(7)26-11(23-5)13(17,18)19/h3*1-2H
• InChIKey: URYUGFHWRVXBTC-UHFFFAOYSA-N
• XLogP: 17.18
• TPSA: 154.68 Ų
• H-Bond Acceptors: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1499.98
LogP ≤ 5	17.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,9-dibromo-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8,10,12,15-octaene?

The IUPAC name of 2,9-dibromo-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8,10,12,15-octaene (CID 139092312) is 2,9-dibromo-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8,10,12,15-octaene.

What is the SMILES notation for 2,9-dibromo-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8,10,12,15-octaene?

The canonical SMILES for 2,9-dibromo-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8,10,12,15-octaene is FC(F)(F)c1nc2cc(Br)c3nc(C(F)(F)F)nc4cc(Br)c(n1)c2c43.FC(F)(F)c1nc2cc(Br)c3nc(C(F)(F)F)nc4cc(Br)c(n1)c2c43.FC(F)(F)c1nc2cc(Br)c3nc(C(F)(F)F)nc4cc(Br)c(n1)c2c43.

What is the InChIKey of 2,9-dibromo-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8,10,12,15-octaene?

The InChIKey is URYUGFHWRVXBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H2Br2F6N4/c3*15-3-1-5-7-8-6(24-12(14(20,21)22)25-9(3)8)2-4(16)10(7)26-11(23-5)13(17,18)19/h3*1-2H.

What are the key properties of 2,9-dibromo-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8,10,12,15-octaene?

2,9-dibromo-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8,10,12,15-octaene has a molecular weight of 1499.98 g/mol, XLogP of 17.18, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,9-dibromo-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8,10,12,15-octaene is sourced from PubChem (CID 139092312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).