2,7,12,17,22,27,32,37,42,47-decakis(trifluoromethyl)-51,52,53,54,55,56,57,58,59,60-decazaundecacyclo[46.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.138,41.143,46]hexaconta-1(51),2,4,6,8,10,12,14,16(58),17,19,21,23(56),24,26,28,30,32,34,36,38(53),39,41,43,45,47,49-heptacosaene

C60H26F30N10 — CID 136859231

About 2,7,12,17,22,27,32,37,42,47-decakis(trifluoromethyl)-51,52,53,54,55,56,57,58,59,60-decazaundecacyclo[46.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.138,41.143,46]hexaconta-1(51),2,4,6,8,10,12,14,16(58),17,19,21,23(56),24,26,28,30,32,34,36,38(53),39,41,43,45,47,49-heptacosaene

2,7,12,17,22,27,32,37,42,47-decakis(trifluoromethyl)-51,52,53,54,55,56,57,58,59,60-decazaundecacyclo[46.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.138,41.143,46]hexaconta-1(51),2,4,6,8,10,12,14,16(58),17,19,21,23(56),24,26,28,30,32,34,36,38(53),39,41,43,45,47,49-heptacosaene (PubChem CID 136859231) has the molecular formula C60H26F30N10 and a molecular weight of 1456.88 g/mol. Its IUPAC name is 2,7,12,17,22,27,32,37,42,47-decakis(trifluoromethyl)-51,52,53,54,55,56,57,58,59,60-decazaundecacyclo[46.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.138,41.143,46]hexaconta-1(51),2,4,6,8,10,12,14,16(58),17,19,21,23(56),24,26,28,30,32,34,36,38(53),39,41,43,45,47,49-heptacosaene.

Molecular Properties

• Compound Name: 2,7,12,17,22,27,32,37,42,47-decakis(trifluoromethyl)-51,52,53,54,55,56,57,58,59,60-decazaundecacyclo[46.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.138,41.143,46]hexaconta-1(51),2,4,6,8,10,12,14,16(58),17,19,21,23(56),24,26,28,30,32,34,36,38(53),39,41,43,45,47,49-heptacosaene
• PubChem CID: 136859231
• Molecular Formula: C60H26F30N10
• Molecular Weight: 1456.88 g/mol
• Exact Mass: 1456.19
• IUPAC Name: 2,7,12,17,22,27,32,37,42,47-decakis(trifluoromethyl)-51,52,53,54,55,56,57,58,59,60-decazaundecacyclo[46.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.138,41.143,46]hexaconta-1(51),2,4,6,8,10,12,14,16(58),17,19,21,23(56),24,26,28,30,32,34,36,38(53),39,41,43,45,47,49-heptacosaene
• SMILES: FC(F)(F)c1c2nc(c(C(F)(F)F)c3ccc([nH]3)c(C(F)(F)F)c3ccc([nH]3)c(C(F)(F)F)c3nc(c(C(F)(F)F)c4ccc([nH]4)c(C(F)(F)F)c4nc(c(C(F)(F)F)c5ccc([nH]5)c(C(F)(F)F)c5ccc([nH]5)c(C(F)(F)F)c5nc(c(C(F)(F)F)c6ccc1[nH]6)C=C5)C=C4)C=C3)C=C2
• InChI: InChI=1S/C60H26F30N10/c61-51(62,63)41-21-1-2-22(91-21)42(52(64,65)66)24-5-6-26(93-24)44(54(70,71)72)28-9-10-30(95-28)46(56(76,77)78)32-13-14-34(97-32)48(58(82,83)84)36-17-18-38(99-36)50(60(88,89)90)40-20-19-39(100-40)49(59(85,86)87)37-16-15-35(98-37)47(57(79,80)81)33-12-11-31(96-33)45(55(73,74)75)29-8-7-27(94-29)43(53(67,68)69)25-4-3-23(41)92-25/h1-20,91-92,95-96,99-100H/b41-21-,41-23+,42-22-,42-24+,43-25+,43-27+,44-26+,44-28-,45-29+,45-31+,46-30-,46-32+,47-33+,47-35+,48-34+,48-36+,49-37+,49-39-,50-38+,50-40-
• InChIKey: DCNIWMYCPYLEOZ-OEYBRKFLSA-N
• XLogP: 22.15
• TPSA: 146.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1456.88
LogP ≤ 5	22.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,7,12,17,22,27,32,37,42,47-decakis(trifluoromethyl)-51,52,53,54,55,56,57,58,59,60-decazaundecacyclo[46.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.138,41.143,46]hexaconta-1(51),2,4,6,8,10,12,14,16(58),17,19,21,23(56),24,26,28,30,32,34,36,38(53),39,41,43,45,47,49-heptacosaene?

The IUPAC name of 2,7,12,17,22,27,32,37,42,47-decakis(trifluoromethyl)-51,52,53,54,55,56,57,58,59,60-decazaundecacyclo[46.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.138,41.143,46]hexaconta-1(51),2,4,6,8,10,12,14,16(58),17,19,21,23(56),24,26,28,30,32,34,36,38(53),39,41,43,45,47,49-heptacosaene (CID 136859231) is 2,7,12,17,22,27,32,37,42,47-decakis(trifluoromethyl)-51,52,53,54,55,56,57,58,59,60-decazaundecacyclo[46.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.138,41.143,46]hexaconta-1(51),2,4,6,8,10,12,14,16(58),17,19,21,23(56),24,26,28,30,32,34,36,38(53),39,41,43,45,47,49-heptacosaene.

What is the SMILES notation for 2,7,12,17,22,27,32,37,42,47-decakis(trifluoromethyl)-51,52,53,54,55,56,57,58,59,60-decazaundecacyclo[46.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.138,41.143,46]hexaconta-1(51),2,4,6,8,10,12,14,16(58),17,19,21,23(56),24,26,28,30,32,34,36,38(53),39,41,43,45,47,49-heptacosaene?

The canonical SMILES for 2,7,12,17,22,27,32,37,42,47-decakis(trifluoromethyl)-51,52,53,54,55,56,57,58,59,60-decazaundecacyclo[46.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.138,41.143,46]hexaconta-1(51),2,4,6,8,10,12,14,16(58),17,19,21,23(56),24,26,28,30,32,34,36,38(53),39,41,43,45,47,49-heptacosaene is FC(F)(F)c1c2nc(c(C(F)(F)F)c3ccc([nH]3)c(C(F)(F)F)c3ccc([nH]3)c(C(F)(F)F)c3nc(c(C(F)(F)F)c4ccc([nH]4)c(C(F)(F)F)c4nc(c(C(F)(F)F)c5ccc([nH]5)c(C(F)(F)F)c5ccc([nH]5)c(C(F)(F)F)c5nc(c(C(F)(F)F)c6ccc1[nH]6)C=C5)C=C4)C=C3)C=C2.

What is the InChIKey of 2,7,12,17,22,27,32,37,42,47-decakis(trifluoromethyl)-51,52,53,54,55,56,57,58,59,60-decazaundecacyclo[46.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.138,41.143,46]hexaconta-1(51),2,4,6,8,10,12,14,16(58),17,19,21,23(56),24,26,28,30,32,34,36,38(53),39,41,43,45,47,49-heptacosaene?

The InChIKey is DCNIWMYCPYLEOZ-OEYBRKFLSA-N. The full InChI is InChI=1S/C60H26F30N10/c61-51(62,63)41-21-1-2-22(91-21)42(52(64,65)66)24-5-6-26(93-24)44(54(70,71)72)28-9-10-30(95-28)46(56(76,77)78)32-13-14-34(97-32)48(58(82,83)84)36-17-18-38(99-36)50(60(88,89)90)40-20-19-39(100-40)49(59(85,86)87)37-16-15-35(98-37)47(57(79,80)81)33-12-11-31(96-33)45(55(73,74)75)29-8-7-27(94-29)43(53(67,68)69)25-4-3-23(41)92-25/h1-20,91-92,95-96,99-100H/b41-21-,41-23+,42-22-,42-24+,43-25+,43-27+,44-26+,44-28-,45-29+,45-31+,46-30-,46-32+,47-33+,47-35+,48-34+,48-36+,49-37+,49-39-,50-38+,50-40-.

What are the key properties of 2,7,12,17,22,27,32,37,42,47-decakis(trifluoromethyl)-51,52,53,54,55,56,57,58,59,60-decazaundecacyclo[46.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.138,41.143,46]hexaconta-1(51),2,4,6,8,10,12,14,16(58),17,19,21,23(56),24,26,28,30,32,34,36,38(53),39,41,43,45,47,49-heptacosaene?

2,7,12,17,22,27,32,37,42,47-decakis(trifluoromethyl)-51,52,53,54,55,56,57,58,59,60-decazaundecacyclo[46.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.138,41.143,46]hexaconta-1(51),2,4,6,8,10,12,14,16(58),17,19,21,23(56),24,26,28,30,32,34,36,38(53),39,41,43,45,47,49-heptacosaene has a molecular weight of 1456.88 g/mol, XLogP of 22.15, 0 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7,12,17,22,27,32,37,42,47-decakis(trifluoromethyl)-51,52,53,54,55,56,57,58,59,60-decazaundecacyclo[46.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.138,41.143,46]hexaconta-1(51),2,4,6,8,10,12,14,16(58),17,19,21,23(56),24,26,28,30,32,34,36,38(53),39,41,43,45,47,49-heptacosaene is sourced from PubChem (CID 136859231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).