(19R,23S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18(24)-decaene

C46H15F20N5 — CID 135421432

About (19R,23S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18(24)-decaene

(19R,23S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18(24)-decaene (PubChem CID 135421432) has the molecular formula C46H15F20N5 and a molecular weight of 1017.62 g/mol. Its IUPAC name is (19R,23S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18(24)-decaene.

Molecular Properties

• Compound Name: (19R,23S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18(24)-decaene
• PubChem CID: 135421432
• Molecular Formula: C46H15F20N5
• Molecular Weight: 1017.62 g/mol
• Exact Mass: 1017.10
• IUPAC Name: (19R,23S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18(24)-decaene
• SMILES: Fc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc2[C@H]2CNC[C@@H]42)C=C3)c(F)c1F
• InChI: InChI=1S/C46H15F20N5/c47-25-21(26(48)34(56)41(63)33(25)55)17-11-1-2-12(68-11)18(22-27(49)35(57)42(64)36(58)28(22)50)14-4-6-16(70-14)20(24-31(53)39(61)44(66)40(62)32(24)54)46-10-8-67-7-9(10)45(71-46)19(15-5-3-13(17)69-15)23-29(51)37(59)43(65)38(60)30(23)52/h1-6,9-10,67-69H,7-8H2/b17-11+,17-13+,18-12+,18-14+,19-15-,20-16-,45-19+,46-20+/t9-,10+/m1/s1
• InChIKey: AAMBBYAZVWBHSV-AYDRGZQDSA-N
• XLogP: 13.41
• TPSA: 69.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.62
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (19R,23S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18(24)-decaene?

The IUPAC name of (19R,23S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18(24)-decaene (CID 135421432) is (19R,23S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18(24)-decaene.

What is the SMILES notation for (19R,23S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18(24)-decaene?

The canonical SMILES for (19R,23S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18(24)-decaene is Fc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc2[C@H]2CNC[C@@H]42)C=C3)c(F)c1F.

What is the InChIKey of (19R,23S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18(24)-decaene?

The InChIKey is AAMBBYAZVWBHSV-AYDRGZQDSA-N. The full InChI is InChI=1S/C46H15F20N5/c47-25-21(26(48)34(56)41(63)33(25)55)17-11-1-2-12(68-11)18(22-27(49)35(57)42(64)36(58)28(22)50)14-4-6-16(70-14)20(24-31(53)39(61)44(66)40(62)32(24)54)46-10-8-67-7-9(10)45(71-46)19(15-5-3-13(17)69-15)23-29(51)37(59)43(65)38(60)30(23)52/h1-6,9-10,67-69H,7-8H2/b17-11+,17-13+,18-12+,18-14+,19-15-,20-16-,45-19+,46-20+/t9-,10+/m1/s1.

What are the key properties of (19R,23S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18(24)-decaene?

(19R,23S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18(24)-decaene has a molecular weight of 1017.62 g/mol, XLogP of 13.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,23S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18(24)-decaene is sourced from PubChem (CID 135421432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).