3,5,9,11-tetrafluoro-7,7,13,13,19,19-hexamethyl-24,25-diazapentacyclo[18.3.1.12,6.18,12.114,18]heptacosa-1(24),2(27),3,5,8,10,12(26),14,16,18(25),20,22-dodecaene

C31H28F4N2 — CID 59646045

About 3,5,9,11-tetrafluoro-7,7,13,13,19,19-hexamethyl-24,25-diazapentacyclo[18.3.1.12,6.18,12.114,18]heptacosa-1(24),2(27),3,5,8,10,12(26),14,16,18(25),20,22-dodecaene

3,5,9,11-tetrafluoro-7,7,13,13,19,19-hexamethyl-24,25-diazapentacyclo[18.3.1.12,6.18,12.114,18]heptacosa-1(24),2(27),3,5,8,10,12(26),14,16,18(25),20,22-dodecaene (PubChem CID 59646045) has the molecular formula C31H28F4N2 and a molecular weight of 504.57 g/mol. Its IUPAC name is 3,5,9,11-tetrafluoro-7,7,13,13,19,19-hexamethyl-24,25-diazapentacyclo[18.3.1.12,6.18,12.114,18]heptacosa-1(24),2(27),3,5,8,10,12(26),14,16,18(25),20,22-dodecaene.

Molecular Properties

• Compound Name: 3,5,9,11-tetrafluoro-7,7,13,13,19,19-hexamethyl-24,25-diazapentacyclo[18.3.1.12,6.18,12.114,18]heptacosa-1(24),2(27),3,5,8,10,12(26),14,16,18(25),20,22-dodecaene
• PubChem CID: 59646045
• Molecular Formula: C31H28F4N2
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.22
• IUPAC Name: 3,5,9,11-tetrafluoro-7,7,13,13,19,19-hexamethyl-24,25-diazapentacyclo[18.3.1.12,6.18,12.114,18]heptacosa-1(24),2(27),3,5,8,10,12(26),14,16,18(25),20,22-dodecaene
• SMILES: CC1(C)c2cccc(n2)-c2cc(c(F)cc2F)C(C)(C)c2cc(c(F)cc2F)C(C)(C)c2cccc1n2
• InChI: InChI=1S/C31H28F4N2/c1-29(2)18-13-17(21(32)15-22(18)33)25-9-7-10-27(36-25)31(5,6)28-12-8-11-26(37-28)30(3,4)20-14-19(29)23(34)16-24(20)35/h7-16H,1-6H3
• InChIKey: AQPRYUMAVPDVEX-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3,5,9,11-tetrafluoro-7,7,13,13,19,19-hexamethyl-24,25-diazapentacyclo[18.3.1.12,6.18,12.114,18]heptacosa-1(24),2(27),3,5,8,10,12(26),14,16,18(25),20,22-dodecaene?

The IUPAC name of 3,5,9,11-tetrafluoro-7,7,13,13,19,19-hexamethyl-24,25-diazapentacyclo[18.3.1.12,6.18,12.114,18]heptacosa-1(24),2(27),3,5,8,10,12(26),14,16,18(25),20,22-dodecaene (CID 59646045) is 3,5,9,11-tetrafluoro-7,7,13,13,19,19-hexamethyl-24,25-diazapentacyclo[18.3.1.12,6.18,12.114,18]heptacosa-1(24),2(27),3,5,8,10,12(26),14,16,18(25),20,22-dodecaene.

What is the SMILES notation for 3,5,9,11-tetrafluoro-7,7,13,13,19,19-hexamethyl-24,25-diazapentacyclo[18.3.1.12,6.18,12.114,18]heptacosa-1(24),2(27),3,5,8,10,12(26),14,16,18(25),20,22-dodecaene?

The canonical SMILES for 3,5,9,11-tetrafluoro-7,7,13,13,19,19-hexamethyl-24,25-diazapentacyclo[18.3.1.12,6.18,12.114,18]heptacosa-1(24),2(27),3,5,8,10,12(26),14,16,18(25),20,22-dodecaene is CC1(C)c2cccc(n2)-c2cc(c(F)cc2F)C(C)(C)c2cc(c(F)cc2F)C(C)(C)c2cccc1n2.

What is the InChIKey of 3,5,9,11-tetrafluoro-7,7,13,13,19,19-hexamethyl-24,25-diazapentacyclo[18.3.1.12,6.18,12.114,18]heptacosa-1(24),2(27),3,5,8,10,12(26),14,16,18(25),20,22-dodecaene?

The InChIKey is AQPRYUMAVPDVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N2/c1-29(2)18-13-17(21(32)15-22(18)33)25-9-7-10-27(36-25)31(5,6)28-12-8-11-26(37-28)30(3,4)20-14-19(29)23(34)16-24(20)35/h7-16H,1-6H3.

What are the key properties of 3,5,9,11-tetrafluoro-7,7,13,13,19,19-hexamethyl-24,25-diazapentacyclo[18.3.1.12,6.18,12.114,18]heptacosa-1(24),2(27),3,5,8,10,12(26),14,16,18(25),20,22-dodecaene?

3,5,9,11-tetrafluoro-7,7,13,13,19,19-hexamethyl-24,25-diazapentacyclo[18.3.1.12,6.18,12.114,18]heptacosa-1(24),2(27),3,5,8,10,12(26),14,16,18(25),20,22-dodecaene has a molecular weight of 504.57 g/mol, XLogP of 7.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5,9,11-tetrafluoro-7,7,13,13,19,19-hexamethyl-24,25-diazapentacyclo[18.3.1.12,6.18,12.114,18]heptacosa-1(24),2(27),3,5,8,10,12(26),14,16,18(25),20,22-dodecaene is sourced from PubChem (CID 59646045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).