10,27,45-tris(2,3,4,5,6-pentafluorophenyl)-3,17,20,34,52,55,56,57,60,61,66,67-dodecazatridecacyclo[48.2.2.22,5.215,18.219,22.232,35.16,9.111,14.123,26.128,31.136,40.141,44.146,49]nonahexaconta-1(52),2,4,6(67),7,9,11,13,15,17,19,21,23(61),24,26,28,30,32,34,36(57),37,39,41(56),42,44,46,48,50,53,58,62,64,68-tritriacontaene

C75H33F15N12 — CID 177392991

About 10,27,45-tris(2,3,4,5,6-pentafluorophenyl)-3,17,20,34,52,55,56,57,60,61,66,67-dodecazatridecacyclo[48.2.2.22,5.215,18.219,22.232,35.16,9.111,14.123,26.128,31.136,40.141,44.146,49]nonahexaconta-1(52),2,4,6(67),7,9,11,13,15,17,19,21,23(61),24,26,28,30,32,34,36(57),37,39,41(56),42,44,46,48,50,53,58,62,64,68-tritriacontaene

10,27,45-tris(2,3,4,5,6-pentafluorophenyl)-3,17,20,34,52,55,56,57,60,61,66,67-dodecazatridecacyclo[48.2.2.22,5.215,18.219,22.232,35.16,9.111,14.123,26.128,31.136,40.141,44.146,49]nonahexaconta-1(52),2,4,6(67),7,9,11,13,15,17,19,21,23(61),24,26,28,30,32,34,36(57),37,39,41(56),42,44,46,48,50,53,58,62,64,68-tritriacontaene (PubChem CID 177392991) has the molecular formula C75H33F15N12 and a molecular weight of 1387.14 g/mol. Its IUPAC name is 10,27,45-tris(2,3,4,5,6-pentafluorophenyl)-3,17,20,34,52,55,56,57,60,61,66,67-dodecazatridecacyclo[48.2.2.22,5.215,18.219,22.232,35.16,9.111,14.123,26.128,31.136,40.141,44.146,49]nonahexaconta-1(52),2,4,6(67),7,9,11,13,15,17,19,21,23(61),24,26,28,30,32,34,36(57),37,39,41(56),42,44,46,48,50,53,58,62,64,68-tritriacontaene.

Molecular Properties

• Compound Name: 10,27,45-tris(2,3,4,5,6-pentafluorophenyl)-3,17,20,34,52,55,56,57,60,61,66,67-dodecazatridecacyclo[48.2.2.22,5.215,18.219,22.232,35.16,9.111,14.123,26.128,31.136,40.141,44.146,49]nonahexaconta-1(52),2,4,6(67),7,9,11,13,15,17,19,21,23(61),24,26,28,30,32,34,36(57),37,39,41(56),42,44,46,48,50,53,58,62,64,68-tritriacontaene
• PubChem CID: 177392991
• Molecular Formula: C75H33F15N12
• Molecular Weight: 1387.14 g/mol
• Exact Mass: 1386.27
• IUPAC Name: 10,27,45-tris(2,3,4,5,6-pentafluorophenyl)-3,17,20,34,52,55,56,57,60,61,66,67-dodecazatridecacyclo[48.2.2.22,5.215,18.219,22.232,35.16,9.111,14.123,26.128,31.136,40.141,44.146,49]nonahexaconta-1(52),2,4,6(67),7,9,11,13,15,17,19,21,23(61),24,26,28,30,32,34,36(57),37,39,41(56),42,44,46,48,50,53,58,62,64,68-tritriacontaene
• SMILES: Fc1c(F)c(F)c(/C2=C3\C=CC(=N3)c3ccc(nc3)-c3ccc(cn3)-c3ccc([nH]3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)c3cccc(n3)-c3ccc(cn3)-c3ccc([nH]3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)c3ccc(nc3)-c3ccc(cn3)-c3ccc2[nH]3)c(F)c1F
• InChI: InChI=1S/C75H33F15N12/c76-61-58(62(77)68(83)73(88)67(61)82)55-49-20-14-36(96-49)31-4-9-41(91-26-31)42-10-5-33(28-92-42)38-16-22-51(98-38)56(59-63(78)69(84)74(89)70(85)64(59)79)52-23-17-40(99-52)35-8-13-45(95-30-35)46-2-1-3-47(101-46)48-19-25-54(102-48)57(60-65(80)71(86)75(90)72(87)66(60)81)53-24-18-39(100-53)34-7-12-44(94-29-34)43-11-6-32(27-93-43)37-15-21-50(55)97-37/h1-30,96,99-100H/b55-50+,56-51+,57-54+
• InChIKey: AEFCCMYAEKXQFS-IUYOHVBQSA-N
• XLogP: 17.90
• TPSA: 161.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1387.14
LogP ≤ 5	17.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 10,27,45-tris(2,3,4,5,6-pentafluorophenyl)-3,17,20,34,52,55,56,57,60,61,66,67-dodecazatridecacyclo[48.2.2.22,5.215,18.219,22.232,35.16,9.111,14.123,26.128,31.136,40.141,44.146,49]nonahexaconta-1(52),2,4,6(67),7,9,11,13,15,17,19,21,23(61),24,26,28,30,32,34,36(57),37,39,41(56),42,44,46,48,50,53,58,62,64,68-tritriacontaene?

The IUPAC name of 10,27,45-tris(2,3,4,5,6-pentafluorophenyl)-3,17,20,34,52,55,56,57,60,61,66,67-dodecazatridecacyclo[48.2.2.22,5.215,18.219,22.232,35.16,9.111,14.123,26.128,31.136,40.141,44.146,49]nonahexaconta-1(52),2,4,6(67),7,9,11,13,15,17,19,21,23(61),24,26,28,30,32,34,36(57),37,39,41(56),42,44,46,48,50,53,58,62,64,68-tritriacontaene (CID 177392991) is 10,27,45-tris(2,3,4,5,6-pentafluorophenyl)-3,17,20,34,52,55,56,57,60,61,66,67-dodecazatridecacyclo[48.2.2.22,5.215,18.219,22.232,35.16,9.111,14.123,26.128,31.136,40.141,44.146,49]nonahexaconta-1(52),2,4,6(67),7,9,11,13,15,17,19,21,23(61),24,26,28,30,32,34,36(57),37,39,41(56),42,44,46,48,50,53,58,62,64,68-tritriacontaene.

What is the SMILES notation for 10,27,45-tris(2,3,4,5,6-pentafluorophenyl)-3,17,20,34,52,55,56,57,60,61,66,67-dodecazatridecacyclo[48.2.2.22,5.215,18.219,22.232,35.16,9.111,14.123,26.128,31.136,40.141,44.146,49]nonahexaconta-1(52),2,4,6(67),7,9,11,13,15,17,19,21,23(61),24,26,28,30,32,34,36(57),37,39,41(56),42,44,46,48,50,53,58,62,64,68-tritriacontaene?

The canonical SMILES for 10,27,45-tris(2,3,4,5,6-pentafluorophenyl)-3,17,20,34,52,55,56,57,60,61,66,67-dodecazatridecacyclo[48.2.2.22,5.215,18.219,22.232,35.16,9.111,14.123,26.128,31.136,40.141,44.146,49]nonahexaconta-1(52),2,4,6(67),7,9,11,13,15,17,19,21,23(61),24,26,28,30,32,34,36(57),37,39,41(56),42,44,46,48,50,53,58,62,64,68-tritriacontaene is Fc1c(F)c(F)c(/C2=C3\C=CC(=N3)c3ccc(nc3)-c3ccc(cn3)-c3ccc([nH]3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)c3cccc(n3)-c3ccc(cn3)-c3ccc([nH]3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)c3ccc(nc3)-c3ccc(cn3)-c3ccc2[nH]3)c(F)c1F.

What is the InChIKey of 10,27,45-tris(2,3,4,5,6-pentafluorophenyl)-3,17,20,34,52,55,56,57,60,61,66,67-dodecazatridecacyclo[48.2.2.22,5.215,18.219,22.232,35.16,9.111,14.123,26.128,31.136,40.141,44.146,49]nonahexaconta-1(52),2,4,6(67),7,9,11,13,15,17,19,21,23(61),24,26,28,30,32,34,36(57),37,39,41(56),42,44,46,48,50,53,58,62,64,68-tritriacontaene?

The InChIKey is AEFCCMYAEKXQFS-IUYOHVBQSA-N. The full InChI is InChI=1S/C75H33F15N12/c76-61-58(62(77)68(83)73(88)67(61)82)55-49-20-14-36(96-49)31-4-9-41(91-26-31)42-10-5-33(28-92-42)38-16-22-51(98-38)56(59-63(78)69(84)74(89)70(85)64(59)79)52-23-17-40(99-52)35-8-13-45(95-30-35)46-2-1-3-47(101-46)48-19-25-54(102-48)57(60-65(80)71(86)75(90)72(87)66(60)81)53-24-18-39(100-53)34-7-12-44(94-29-34)43-11-6-32(27-93-43)37-15-21-50(55)97-37/h1-30,96,99-100H/b55-50+,56-51+,57-54+.

What are the key properties of 10,27,45-tris(2,3,4,5,6-pentafluorophenyl)-3,17,20,34,52,55,56,57,60,61,66,67-dodecazatridecacyclo[48.2.2.22,5.215,18.219,22.232,35.16,9.111,14.123,26.128,31.136,40.141,44.146,49]nonahexaconta-1(52),2,4,6(67),7,9,11,13,15,17,19,21,23(61),24,26,28,30,32,34,36(57),37,39,41(56),42,44,46,48,50,53,58,62,64,68-tritriacontaene?

10,27,45-tris(2,3,4,5,6-pentafluorophenyl)-3,17,20,34,52,55,56,57,60,61,66,67-dodecazatridecacyclo[48.2.2.22,5.215,18.219,22.232,35.16,9.111,14.123,26.128,31.136,40.141,44.146,49]nonahexaconta-1(52),2,4,6(67),7,9,11,13,15,17,19,21,23(61),24,26,28,30,32,34,36(57),37,39,41(56),42,44,46,48,50,53,58,62,64,68-tritriacontaene has a molecular weight of 1387.14 g/mol, XLogP of 17.90, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10,27,45-tris(2,3,4,5,6-pentafluorophenyl)-3,17,20,34,52,55,56,57,60,61,66,67-dodecazatridecacyclo[48.2.2.22,5.215,18.219,22.232,35.16,9.111,14.123,26.128,31.136,40.141,44.146,49]nonahexaconta-1(52),2,4,6(67),7,9,11,13,15,17,19,21,23(61),24,26,28,30,32,34,36(57),37,39,41(56),42,44,46,48,50,53,58,62,64,68-tritriacontaene is sourced from PubChem (CID 177392991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).