2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorophenyl)-17,37-diphenyl-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]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

C88H30F30N8 — CID 139256846

About 2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorophenyl)-17,37-diphenyl-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]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

2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorophenyl)-17,37-diphenyl-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]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 139256846) has the molecular formula C88H30F30N8 and a molecular weight of 1769.20 g/mol. Its IUPAC name is 2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorophenyl)-17,37-diphenyl-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]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: 2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorophenyl)-17,37-diphenyl-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]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: 139256846
• Molecular Formula: C88H30F30N8
• Molecular Weight: 1769.20 g/mol
• Exact Mass: 1768.21
• IUPAC Name: 2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorophenyl)-17,37-diphenyl-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]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(/C2=C3\C=CC(=N3)/C(c3ccccc3)=c3/cc/c([nH]3)=C(\c3c(F)c(F)c(F)c(F)c3F)C3=N/C(=C(/c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)/C(c4c(F)c(F)c(F)c(F)c4F)=C4/C=CC(=N4)/C(c4ccccc4)=c4\cc/c([nH]4)=C(/c4c(F)c(F)c(F)c(F)c4F)C4=N/C(=C(/c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
• InChI: InChI=1S/C88H30F30N8/c89-59-53(60(90)72(102)83(113)71(59)101)47-33-15-11-29(119-33)45(27-7-3-1-4-8-27)30-12-16-34(120-30)48(54-61(91)73(103)84(114)74(104)62(54)92)38-20-24-42(124-38)52(58-69(99)81(111)88(118)82(112)70(58)100)44-26-22-40(126-44)50(56-65(95)77(107)86(116)78(108)66(56)96)36-18-14-32(122-36)46(28-9-5-2-6-10-28)31-13-17-35(121-31)49(55-63(93)75(105)85(115)76(106)64(55)94)39-21-25-43(125-39)51(41-23-19-37(47)123-41)57-67(97)79(109)87(117)80(110)68(57)98/h1-26,119,122,124-125H/b45-29-,45-30-,46-31-,46-32+,47-33+,47-37+,48-34+,48-38+,49-35+,49-39+,50-36-,50-40+,51-41+,51-43+,52-42+,52-44+
• InChIKey: NLRKNMJKVDCWQX-NPCZZWKVSA-N
• XLogP: 20.16
• TPSA: 112.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1769.20
LogP ≤ 5	20.16
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 2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorophenyl)-17,37-diphenyl-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]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 2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorophenyl)-17,37-diphenyl-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]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 139256846) is 2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorophenyl)-17,37-diphenyl-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]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 2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorophenyl)-17,37-diphenyl-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]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 2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorophenyl)-17,37-diphenyl-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]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(/C2=C3\C=CC(=N3)/C(c3ccccc3)=c3/cc/c([nH]3)=C(\c3c(F)c(F)c(F)c(F)c3F)C3=N/C(=C(/c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)/C(c4c(F)c(F)c(F)c(F)c4F)=C4/C=CC(=N4)/C(c4ccccc4)=c4\cc/c([nH]4)=C(/c4c(F)c(F)c(F)c(F)c4F)C4=N/C(=C(/c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F.

What is the InChIKey of 2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorophenyl)-17,37-diphenyl-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]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 NLRKNMJKVDCWQX-NPCZZWKVSA-N. The full InChI is InChI=1S/C88H30F30N8/c89-59-53(60(90)72(102)83(113)71(59)101)47-33-15-11-29(119-33)45(27-7-3-1-4-8-27)30-12-16-34(120-30)48(54-61(91)73(103)84(114)74(104)62(54)92)38-20-24-42(124-38)52(58-69(99)81(111)88(118)82(112)70(58)100)44-26-22-40(126-44)50(56-65(95)77(107)86(116)78(108)66(56)96)36-18-14-32(122-36)46(28-9-5-2-6-10-28)31-13-17-35(121-31)49(55-63(93)75(105)85(115)76(106)64(55)94)39-21-25-43(125-39)51(41-23-19-37(47)123-41)57-67(97)79(109)87(117)80(110)68(57)98/h1-26,119,122,124-125H/b45-29-,45-30-,46-31-,46-32+,47-33+,47-37+,48-34+,48-38+,49-35+,49-39+,50-36-,50-40+,51-41+,51-43+,52-42+,52-44+.

What are the key properties of 2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorophenyl)-17,37-diphenyl-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]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?

2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorophenyl)-17,37-diphenyl-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]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 1769.20 g/mol, XLogP of 20.16, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorophenyl)-17,37-diphenyl-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]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 139256846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).