5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile

C60H41F6N15 — CID 134300534

About 5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile

5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile (PubChem CID 134300534) has the molecular formula C60H41F6N15 and a molecular weight of 1086.08 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile
• PubChem CID: 134300534
• Molecular Formula: C60H41F6N15
• Molecular Weight: 1086.08 g/mol
• Exact Mass: 1085.36
• IUPAC Name: 5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile
• SMILES: Cc1nc(C)nc(-c2ccc3c4ccc5cc4n(c3c2)-c2cc(C#N)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2-n2c3cc(-c4nc(C)nc(C)n4)ccc3c3ccc(cc32)C5(c2nc(C)nc(C)n2)c2nc(C)nc(C)n2)n1
• InChI: InChI=1S/C60H41F6N15/c1-27-68-28(2)73-54(72-27)35-9-13-43-45-15-11-39-23-50(45)80(48(43)19-35)52-21-38(26-67)47(37-17-41(59(61,62)63)22-42(18-37)60(64,65)66)25-53(52)81-49-20-36(55-74-29(3)69-30(4)75-55)10-14-44(49)46-16-12-40(24-51(46)81)58(39,56-76-31(5)70-32(6)77-56)57-78-33(7)71-34(8)79-57/h9-25H,1-8H3
• InChIKey: ZKLGYAGTWHYILS-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 188.33 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.08
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile?

The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile (CID 134300534) is 5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile.

What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile?

The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile is Cc1nc(C)nc(-c2ccc3c4ccc5cc4n(c3c2)-c2cc(C#N)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2-n2c3cc(-c4nc(C)nc(C)n4)ccc3c3ccc(cc32)C5(c2nc(C)nc(C)n2)c2nc(C)nc(C)n2)n1.

What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile?

The InChIKey is ZKLGYAGTWHYILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41F6N15/c1-27-68-28(2)73-54(72-27)35-9-13-43-45-15-11-39-23-50(45)80(48(43)19-35)52-21-38(26-67)47(37-17-41(59(61,62)63)22-42(18-37)60(64,65)66)25-53(52)81-49-20-36(55-74-29(3)69-30(4)75-55)10-14-44(49)46-16-12-40(24-51(46)81)58(39,56-76-31(5)70-32(6)77-56)57-78-33(7)71-34(8)79-57/h9-25H,1-8H3.

What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile?

5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile has a molecular weight of 1086.08 g/mol, XLogP of 12.69, 5 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3,5-bis(trifluoromethyl)phenyl]-11,19,19,27-tetrakis(4,6-dimethyl-1,3,5-triazin-2-yl)-1,8-diazaoctacyclo[18.9.2.215,18.02,7.08,16.09,14.023,30.024,29]tritriaconta-2(7),3,5,9(14),10,12,15,17,20(31),21,23(30),24(29),25,27,32-pentadecaene-4-carbonitrile is sourced from PubChem (CID 134300534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).