10,15,21,25-tetrabromo-7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene

C28H4Br4F14N4 — CID 122231340

About 10,15,21,25-tetrabromo-7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene

10,15,21,25-tetrabromo-7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene (PubChem CID 122231340) has the molecular formula C28H4Br4F14N4 and a molecular weight of 981.96 g/mol. Its IUPAC name is 10,15,21,25-tetrabromo-7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene.

Molecular Properties

• Compound Name: 10,15,21,25-tetrabromo-7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene
• PubChem CID: 122231340
• Molecular Formula: C28H4Br4F14N4
• Molecular Weight: 981.96 g/mol
• Exact Mass: 977.69
• IUPAC Name: 10,15,21,25-tetrabromo-7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene
• SMILES: FC(F)(F)C(F)(F)C(F)(F)c1nc2c(Br)cc3c4cc(Br)c5nc(C(F)(F)C(F)(F)C(F)(F)F)nc6c(Br)cc(c7cc(Br)c(n1)c2c37)c4c56
• InChI: InChI=1S/C28H4Br4F14N4/c29-9-1-5-6-2-10(30)19-16-14(6)8(4-12(32)20(16)50-22(49-19)24(35,36)26(39,40)28(44,45)46)7-3-11(31)18-15(13(5)7)17(9)47-21(48-18)23(33,34)25(37,38)27(41,42)43/h1-4H
• InChIKey: QPYBMRSRNLRYOM-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.96
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,15,21,25-tetrabromo-7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene?

The IUPAC name of 10,15,21,25-tetrabromo-7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene (CID 122231340) is 10,15,21,25-tetrabromo-7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene.

What is the SMILES notation for 10,15,21,25-tetrabromo-7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene?

The canonical SMILES for 10,15,21,25-tetrabromo-7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene is FC(F)(F)C(F)(F)C(F)(F)c1nc2c(Br)cc3c4cc(Br)c5nc(C(F)(F)C(F)(F)C(F)(F)F)nc6c(Br)cc(c7cc(Br)c(n1)c2c37)c4c56.

What is the InChIKey of 10,15,21,25-tetrabromo-7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene?

The InChIKey is QPYBMRSRNLRYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H4Br4F14N4/c29-9-1-5-6-2-10(30)19-16-14(6)8(4-12(32)20(16)50-22(49-19)24(35,36)26(39,40)28(44,45)46)7-3-11(31)18-15(13(5)7)17(9)47-21(48-18)23(33,34)25(37,38)27(41,42)43/h1-4H.

What are the key properties of 10,15,21,25-tetrabromo-7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene?

10,15,21,25-tetrabromo-7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene has a molecular weight of 981.96 g/mol, XLogP of 12.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10,15,21,25-tetrabromo-7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene is sourced from PubChem (CID 122231340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).