22-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-17,26,35-trimethyl-30-(3-methyl-1-bicyclo[3.3.1]nonanyl)-10,42-diphenyl-3-(trifluoromethyl)-1,5-diazatridecacyclo[26.18.1.15,20.02,27.04,25.06,19.09,18.011,16.032,47.033,46.034,43.036,41.024,48]octatetraconta-2,4(25),6(19),7,9(18),11,13,15,20,22,24(48),26,28(47),29,31,33(46),34(43),36,38,40,44-henicosaene-8,44-dicarbonitrile

C85H73F3N4 — CID 169156543

About 22-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-17,26,35-trimethyl-30-(3-methyl-1-bicyclo[3.3.1]nonanyl)-10,42-diphenyl-3-(trifluoromethyl)-1,5-diazatridecacyclo[26.18.1.15,20.02,27.04,25.06,19.09,18.011,16.032,47.033,46.034,43.036,41.024,48]octatetraconta-2,4(25),6(19),7,9(18),11,13,15,20,22,24(48),26,28(47),29,31,33(46),34(43),36,38,40,44-henicosaene-8,44-dicarbonitrile

22-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-17,26,35-trimethyl-30-(3-methyl-1-bicyclo[3.3.1]nonanyl)-10,42-diphenyl-3-(trifluoromethyl)-1,5-diazatridecacyclo[26.18.1.15,20.02,27.04,25.06,19.09,18.011,16.032,47.033,46.034,43.036,41.024,48]octatetraconta-2,4(25),6(19),7,9(18),11,13,15,20,22,24(48),26,28(47),29,31,33(46),34(43),36,38,40,44-henicosaene-8,44-dicarbonitrile (PubChem CID 169156543) has the molecular formula C85H73F3N4 and a molecular weight of 1207.54 g/mol. Its IUPAC name is 22-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-17,26,35-trimethyl-30-(3-methyl-1-bicyclo[3.3.1]nonanyl)-10,42-diphenyl-3-(trifluoromethyl)-1,5-diazatridecacyclo[26.18.1.15,20.02,27.04,25.06,19.09,18.011,16.032,47.033,46.034,43.036,41.024,48]octatetraconta-2,4(25),6(19),7,9(18),11,13,15,20,22,24(48),26,28(47),29,31,33(46),34(43),36,38,40,44-henicosaene-8,44-dicarbonitrile.

Molecular Properties

• Compound Name: 22-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-17,26,35-trimethyl-30-(3-methyl-1-bicyclo[3.3.1]nonanyl)-10,42-diphenyl-3-(trifluoromethyl)-1,5-diazatridecacyclo[26.18.1.15,20.02,27.04,25.06,19.09,18.011,16.032,47.033,46.034,43.036,41.024,48]octatetraconta-2,4(25),6(19),7,9(18),11,13,15,20,22,24(48),26,28(47),29,31,33(46),34(43),36,38,40,44-henicosaene-8,44-dicarbonitrile
• PubChem CID: 169156543
• Molecular Formula: C85H73F3N4
• Molecular Weight: 1207.54 g/mol
• Exact Mass: 1206.58
• IUPAC Name: 22-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-17,26,35-trimethyl-30-(3-methyl-1-bicyclo[3.3.1]nonanyl)-10,42-diphenyl-3-(trifluoromethyl)-1,5-diazatridecacyclo[26.18.1.15,20.02,27.04,25.06,19.09,18.011,16.032,47.033,46.034,43.036,41.024,48]octatetraconta-2,4(25),6(19),7,9(18),11,13,15,20,22,24(48),26,28(47),29,31,33(46),34(43),36,38,40,44-henicosaene-8,44-dicarbonitrile
• SMILES: CCC1CC2CCCC(c3cc4c5c6c(c(C#N)cc5n5c7c(C(F)(F)F)c8c(c(C)c7c(c3)c45)c3cc(C45CCCC(CC(C)C4)C5)cc4c5c7c(c(C#N)cc5n8c43)C(c3ccccc3)c3ccccc3C7C)C(c3ccccc3)c3ccccc3C6C)(C1)C2
• InChI: InChI=1S/C85H73F3N4/c1-6-49-32-51-20-18-30-84(40-49,42-51)57-36-63-69-48(5)68-62-35-56(83-29-17-19-50(41-83)31-45(2)39-83)37-64-76-66(33-54(43-89)74-70(76)46(3)58-25-13-15-27-60(58)72(74)52-21-9-7-10-22-52)91(79(62)64)81(68)78(85(86,87)88)82(69)92-67-34-55(44-90)75-71(77(67)65(38-57)80(63)92)47(4)59-26-14-16-28-61(59)73(75)53-23-11-8-12-24-53/h7-16,21-28,33-38,45-47,49-51,72-73H,6,17-20,29-32,39-42H2,1-5H3
• InChIKey: PASUWGBTCTZTBA-UHFFFAOYSA-N
• XLogP: 22.45
• TPSA: 56.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1207.54
LogP ≤ 5	22.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 22-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-17,26,35-trimethyl-30-(3-methyl-1-bicyclo[3.3.1]nonanyl)-10,42-diphenyl-3-(trifluoromethyl)-1,5-diazatridecacyclo[26.18.1.15,20.02,27.04,25.06,19.09,18.011,16.032,47.033,46.034,43.036,41.024,48]octatetraconta-2,4(25),6(19),7,9(18),11,13,15,20,22,24(48),26,28(47),29,31,33(46),34(43),36,38,40,44-henicosaene-8,44-dicarbonitrile?

The IUPAC name of 22-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-17,26,35-trimethyl-30-(3-methyl-1-bicyclo[3.3.1]nonanyl)-10,42-diphenyl-3-(trifluoromethyl)-1,5-diazatridecacyclo[26.18.1.15,20.02,27.04,25.06,19.09,18.011,16.032,47.033,46.034,43.036,41.024,48]octatetraconta-2,4(25),6(19),7,9(18),11,13,15,20,22,24(48),26,28(47),29,31,33(46),34(43),36,38,40,44-henicosaene-8,44-dicarbonitrile (CID 169156543) is 22-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-17,26,35-trimethyl-30-(3-methyl-1-bicyclo[3.3.1]nonanyl)-10,42-diphenyl-3-(trifluoromethyl)-1,5-diazatridecacyclo[26.18.1.15,20.02,27.04,25.06,19.09,18.011,16.032,47.033,46.034,43.036,41.024,48]octatetraconta-2,4(25),6(19),7,9(18),11,13,15,20,22,24(48),26,28(47),29,31,33(46),34(43),36,38,40,44-henicosaene-8,44-dicarbonitrile.

What is the SMILES notation for 22-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-17,26,35-trimethyl-30-(3-methyl-1-bicyclo[3.3.1]nonanyl)-10,42-diphenyl-3-(trifluoromethyl)-1,5-diazatridecacyclo[26.18.1.15,20.02,27.04,25.06,19.09,18.011,16.032,47.033,46.034,43.036,41.024,48]octatetraconta-2,4(25),6(19),7,9(18),11,13,15,20,22,24(48),26,28(47),29,31,33(46),34(43),36,38,40,44-henicosaene-8,44-dicarbonitrile?

The canonical SMILES for 22-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-17,26,35-trimethyl-30-(3-methyl-1-bicyclo[3.3.1]nonanyl)-10,42-diphenyl-3-(trifluoromethyl)-1,5-diazatridecacyclo[26.18.1.15,20.02,27.04,25.06,19.09,18.011,16.032,47.033,46.034,43.036,41.024,48]octatetraconta-2,4(25),6(19),7,9(18),11,13,15,20,22,24(48),26,28(47),29,31,33(46),34(43),36,38,40,44-henicosaene-8,44-dicarbonitrile is CCC1CC2CCCC(c3cc4c5c6c(c(C#N)cc5n5c7c(C(F)(F)F)c8c(c(C)c7c(c3)c45)c3cc(C45CCCC(CC(C)C4)C5)cc4c5c7c(c(C#N)cc5n8c43)C(c3ccccc3)c3ccccc3C7C)C(c3ccccc3)c3ccccc3C6C)(C1)C2.

What is the InChIKey of 22-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-17,26,35-trimethyl-30-(3-methyl-1-bicyclo[3.3.1]nonanyl)-10,42-diphenyl-3-(trifluoromethyl)-1,5-diazatridecacyclo[26.18.1.15,20.02,27.04,25.06,19.09,18.011,16.032,47.033,46.034,43.036,41.024,48]octatetraconta-2,4(25),6(19),7,9(18),11,13,15,20,22,24(48),26,28(47),29,31,33(46),34(43),36,38,40,44-henicosaene-8,44-dicarbonitrile?

The InChIKey is PASUWGBTCTZTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H73F3N4/c1-6-49-32-51-20-18-30-84(40-49,42-51)57-36-63-69-48(5)68-62-35-56(83-29-17-19-50(41-83)31-45(2)39-83)37-64-76-66(33-54(43-89)74-70(76)46(3)58-25-13-15-27-60(58)72(74)52-21-9-7-10-22-52)91(79(62)64)81(68)78(85(86,87)88)82(69)92-67-34-55(44-90)75-71(77(67)65(38-57)80(63)92)47(4)59-26-14-16-28-61(59)73(75)53-23-11-8-12-24-53/h7-16,21-28,33-38,45-47,49-51,72-73H,6,17-20,29-32,39-42H2,1-5H3.

What are the key properties of 22-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-17,26,35-trimethyl-30-(3-methyl-1-bicyclo[3.3.1]nonanyl)-10,42-diphenyl-3-(trifluoromethyl)-1,5-diazatridecacyclo[26.18.1.15,20.02,27.04,25.06,19.09,18.011,16.032,47.033,46.034,43.036,41.024,48]octatetraconta-2,4(25),6(19),7,9(18),11,13,15,20,22,24(48),26,28(47),29,31,33(46),34(43),36,38,40,44-henicosaene-8,44-dicarbonitrile?

22-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-17,26,35-trimethyl-30-(3-methyl-1-bicyclo[3.3.1]nonanyl)-10,42-diphenyl-3-(trifluoromethyl)-1,5-diazatridecacyclo[26.18.1.15,20.02,27.04,25.06,19.09,18.011,16.032,47.033,46.034,43.036,41.024,48]octatetraconta-2,4(25),6(19),7,9(18),11,13,15,20,22,24(48),26,28(47),29,31,33(46),34(43),36,38,40,44-henicosaene-8,44-dicarbonitrile has a molecular weight of 1207.54 g/mol, XLogP of 22.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-17,26,35-trimethyl-30-(3-methyl-1-bicyclo[3.3.1]nonanyl)-10,42-diphenyl-3-(trifluoromethyl)-1,5-diazatridecacyclo[26.18.1.15,20.02,27.04,25.06,19.09,18.011,16.032,47.033,46.034,43.036,41.024,48]octatetraconta-2,4(25),6(19),7,9(18),11,13,15,20,22,24(48),26,28(47),29,31,33(46),34(43),36,38,40,44-henicosaene-8,44-dicarbonitrile is sourced from PubChem (CID 169156543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).