7,12,17,27,32,37-hexakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazaundecacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.02,24.04,22]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41),39-docosaene

C76H18F30N8 — CID 177452279

About 7,12,17,27,32,37-hexakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazaundecacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.02,24.04,22]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41),39-docosaene

7,12,17,27,32,37-hexakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazaundecacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.02,24.04,22]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41),39-docosaene (PubChem CID 177452279) has the molecular formula C76H18F30N8 and a molecular weight of 1612.98 g/mol. Its IUPAC name is 7,12,17,27,32,37-hexakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazaundecacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.02,24.04,22]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41),39-docosaene.

Molecular Properties

• Compound Name: 7,12,17,27,32,37-hexakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazaundecacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.02,24.04,22]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41),39-docosaene
• PubChem CID: 177452279
• Molecular Formula: C76H18F30N8
• Molecular Weight: 1612.98 g/mol
• Exact Mass: 1612.12
• IUPAC Name: 7,12,17,27,32,37-hexakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazaundecacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.02,24.04,22]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41),39-docosaene
• SMILES: Fc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4cc5c([nH]4)c4c6nc(c(-c7c(F)c(F)c(F)c(F)c7F)c7ccc([nH]7)c(-c7c(F)c(F)c(F)c(F)c7F)c7nc(c(-c8c(F)c(F)c(F)c(F)c8F)c8cc4c([nH]8)c5c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C7)C=C6)C=C3)c(F)c1F
• InChI: InChI=1S/C76H18F30N8/c77-45-39(46(78)58(90)69(101)57(45)89)33-19-3-1-17(107-19)31-15-13-29(37(43-53(85)65(97)73(105)66(98)54(43)86)27-11-9-25(111-27)35(23-7-5-21(33)109-23)41-49(81)61(93)71(103)62(94)50(41)82)114-76(15)32-16-14-30(113-75(16)31)38(44-55(87)67(99)74(106)68(100)56(44)88)28-12-10-26(112-28)36(42-51(83)63(95)72(104)64(96)52(42)84)24-8-6-22(110-24)34(20-4-2-18(32)108-20)40-47(79)59(91)70(102)60(92)48(40)80/h1-14,109-110,113-114H/b31-17-,32-18-,33-19-,33-21+,34-20+,34-22+,35-23+,35-25+,36-24-,36-26+,37-27+,37-29-,38-28+,38-30-
• InChIKey: NTESTJQIVRPOOQ-SHGYDQNESA-N
• XLogP: 23.54
• TPSA: 114.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1612.98
LogP ≤ 5	23.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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 7,12,17,27,32,37-hexakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazaundecacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.02,24.04,22]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41),39-docosaene?

The IUPAC name of 7,12,17,27,32,37-hexakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazaundecacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.02,24.04,22]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41),39-docosaene (CID 177452279) is 7,12,17,27,32,37-hexakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazaundecacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.02,24.04,22]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41),39-docosaene.

What is the SMILES notation for 7,12,17,27,32,37-hexakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazaundecacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.02,24.04,22]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41),39-docosaene?

The canonical SMILES for 7,12,17,27,32,37-hexakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazaundecacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.02,24.04,22]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41),39-docosaene is Fc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4cc5c([nH]4)c4c6nc(c(-c7c(F)c(F)c(F)c(F)c7F)c7ccc([nH]7)c(-c7c(F)c(F)c(F)c(F)c7F)c7nc(c(-c8c(F)c(F)c(F)c(F)c8F)c8cc4c([nH]8)c5c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C7)C=C6)C=C3)c(F)c1F.

What is the InChIKey of 7,12,17,27,32,37-hexakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazaundecacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.02,24.04,22]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41),39-docosaene?

The InChIKey is NTESTJQIVRPOOQ-SHGYDQNESA-N. The full InChI is InChI=1S/C76H18F30N8/c77-45-39(46(78)58(90)69(101)57(45)89)33-19-3-1-17(107-19)31-15-13-29(37(43-53(85)65(97)73(105)66(98)54(43)86)27-11-9-25(111-27)35(23-7-5-21(33)109-23)41-49(81)61(93)71(103)62(94)50(41)82)114-76(15)32-16-14-30(113-75(16)31)38(44-55(87)67(99)74(106)68(100)56(44)88)28-12-10-26(112-28)36(42-51(83)63(95)72(104)64(96)52(42)84)24-8-6-22(110-24)34(20-4-2-18(32)108-20)40-47(79)59(91)70(102)60(92)48(40)80/h1-14,109-110,113-114H/b31-17-,32-18-,33-19-,33-21+,34-20+,34-22+,35-23+,35-25+,36-24-,36-26+,37-27+,37-29-,38-28+,38-30-.

What are the key properties of 7,12,17,27,32,37-hexakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazaundecacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.02,24.04,22]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41),39-docosaene?

7,12,17,27,32,37-hexakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazaundecacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.02,24.04,22]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41),39-docosaene has a molecular weight of 1612.98 g/mol, XLogP of 23.54, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,12,17,27,32,37-hexakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazaundecacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.02,24.04,22]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41),39-docosaene is sourced from PubChem (CID 177452279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).