7,30-ditert-butyl-1,41-difluoro-25-methyl-40-oxo-18-phenyl-13,36-diazatridecacyclo[39.2.2.15,9.113,28.02,39.04,37.010,35.012,33.014,27.017,26.019,24.032,46.036,47]heptatetraconta-2(39),3,5(47),6,8,10,12(33),14(27),15,17(26),19,21,23,28,30,32(46),34,37-octadecaene-16-carbonitrile

C61H49F2N3O — CID 169156711

About 7,30-ditert-butyl-1,41-difluoro-25-methyl-40-oxo-18-phenyl-13,36-diazatridecacyclo[39.2.2.15,9.113,28.02,39.04,37.010,35.012,33.014,27.017,26.019,24.032,46.036,47]heptatetraconta-2(39),3,5(47),6,8,10,12(33),14(27),15,17(26),19,21,23,28,30,32(46),34,37-octadecaene-16-carbonitrile

7,30-ditert-butyl-1,41-difluoro-25-methyl-40-oxo-18-phenyl-13,36-diazatridecacyclo[39.2.2.15,9.113,28.02,39.04,37.010,35.012,33.014,27.017,26.019,24.032,46.036,47]heptatetraconta-2(39),3,5(47),6,8,10,12(33),14(27),15,17(26),19,21,23,28,30,32(46),34,37-octadecaene-16-carbonitrile (PubChem CID 169156711) has the molecular formula C61H49F2N3O and a molecular weight of 878.08 g/mol. Its IUPAC name is 7,30-ditert-butyl-1,41-difluoro-25-methyl-40-oxo-18-phenyl-13,36-diazatridecacyclo[39.2.2.15,9.113,28.02,39.04,37.010,35.012,33.014,27.017,26.019,24.032,46.036,47]heptatetraconta-2(39),3,5(47),6,8,10,12(33),14(27),15,17(26),19,21,23,28,30,32(46),34,37-octadecaene-16-carbonitrile.

Molecular Properties

• Compound Name: 7,30-ditert-butyl-1,41-difluoro-25-methyl-40-oxo-18-phenyl-13,36-diazatridecacyclo[39.2.2.15,9.113,28.02,39.04,37.010,35.012,33.014,27.017,26.019,24.032,46.036,47]heptatetraconta-2(39),3,5(47),6,8,10,12(33),14(27),15,17(26),19,21,23,28,30,32(46),34,37-octadecaene-16-carbonitrile
• PubChem CID: 169156711
• Molecular Formula: C61H49F2N3O
• Molecular Weight: 878.08 g/mol
• Exact Mass: 877.38
• IUPAC Name: 7,30-ditert-butyl-1,41-difluoro-25-methyl-40-oxo-18-phenyl-13,36-diazatridecacyclo[39.2.2.15,9.113,28.02,39.04,37.010,35.012,33.014,27.017,26.019,24.032,46.036,47]heptatetraconta-2(39),3,5(47),6,8,10,12(33),14(27),15,17(26),19,21,23,28,30,32(46),34,37-octadecaene-16-carbonitrile
• SMILES: CC1c2ccccc2C(c2ccccc2)c2c(C#N)cc3c(c21)c1cc(C(C)(C)C)cc2c4cc5c(cc4n3c21)c1cc(C(C)(C)C)cc2c3cc4c(cc3n5c21)C(=O)C1(F)CCC4(F)CC1
• InChI: InChI=1S/C61H49F2N3O/c1-31-36-15-11-12-16-37(36)52(32-13-9-8-10-14-32)53-33(30-64)21-50-54(51(31)53)45-25-35(59(5,6)7)24-43-40-27-47-39(28-48(40)66(50)56(43)45)42-23-34(58(2,3)4)22-41-38-26-46-44(29-49(38)65(47)55(41)42)57(67)61(63)19-17-60(46,62)18-20-61/h8-16,21-29,31,52H,17-20H2,1-7H3
• InChIKey: OBCFTHHXIFWWHQ-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 49.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.08
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7,30-ditert-butyl-1,41-difluoro-25-methyl-40-oxo-18-phenyl-13,36-diazatridecacyclo[39.2.2.15,9.113,28.02,39.04,37.010,35.012,33.014,27.017,26.019,24.032,46.036,47]heptatetraconta-2(39),3,5(47),6,8,10,12(33),14(27),15,17(26),19,21,23,28,30,32(46),34,37-octadecaene-16-carbonitrile?

The IUPAC name of 7,30-ditert-butyl-1,41-difluoro-25-methyl-40-oxo-18-phenyl-13,36-diazatridecacyclo[39.2.2.15,9.113,28.02,39.04,37.010,35.012,33.014,27.017,26.019,24.032,46.036,47]heptatetraconta-2(39),3,5(47),6,8,10,12(33),14(27),15,17(26),19,21,23,28,30,32(46),34,37-octadecaene-16-carbonitrile (CID 169156711) is 7,30-ditert-butyl-1,41-difluoro-25-methyl-40-oxo-18-phenyl-13,36-diazatridecacyclo[39.2.2.15,9.113,28.02,39.04,37.010,35.012,33.014,27.017,26.019,24.032,46.036,47]heptatetraconta-2(39),3,5(47),6,8,10,12(33),14(27),15,17(26),19,21,23,28,30,32(46),34,37-octadecaene-16-carbonitrile.

What is the SMILES notation for 7,30-ditert-butyl-1,41-difluoro-25-methyl-40-oxo-18-phenyl-13,36-diazatridecacyclo[39.2.2.15,9.113,28.02,39.04,37.010,35.012,33.014,27.017,26.019,24.032,46.036,47]heptatetraconta-2(39),3,5(47),6,8,10,12(33),14(27),15,17(26),19,21,23,28,30,32(46),34,37-octadecaene-16-carbonitrile?

The canonical SMILES for 7,30-ditert-butyl-1,41-difluoro-25-methyl-40-oxo-18-phenyl-13,36-diazatridecacyclo[39.2.2.15,9.113,28.02,39.04,37.010,35.012,33.014,27.017,26.019,24.032,46.036,47]heptatetraconta-2(39),3,5(47),6,8,10,12(33),14(27),15,17(26),19,21,23,28,30,32(46),34,37-octadecaene-16-carbonitrile is CC1c2ccccc2C(c2ccccc2)c2c(C#N)cc3c(c21)c1cc(C(C)(C)C)cc2c4cc5c(cc4n3c21)c1cc(C(C)(C)C)cc2c3cc4c(cc3n5c21)C(=O)C1(F)CCC4(F)CC1.

What is the InChIKey of 7,30-ditert-butyl-1,41-difluoro-25-methyl-40-oxo-18-phenyl-13,36-diazatridecacyclo[39.2.2.15,9.113,28.02,39.04,37.010,35.012,33.014,27.017,26.019,24.032,46.036,47]heptatetraconta-2(39),3,5(47),6,8,10,12(33),14(27),15,17(26),19,21,23,28,30,32(46),34,37-octadecaene-16-carbonitrile?

The InChIKey is OBCFTHHXIFWWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H49F2N3O/c1-31-36-15-11-12-16-37(36)52(32-13-9-8-10-14-32)53-33(30-64)21-50-54(51(31)53)45-25-35(59(5,6)7)24-43-40-27-47-39(28-48(40)66(50)56(43)45)42-23-34(58(2,3)4)22-41-38-26-46-44(29-49(38)65(47)55(41)42)57(67)61(63)19-17-60(46,62)18-20-61/h8-16,21-29,31,52H,17-20H2,1-7H3.

What are the key properties of 7,30-ditert-butyl-1,41-difluoro-25-methyl-40-oxo-18-phenyl-13,36-diazatridecacyclo[39.2.2.15,9.113,28.02,39.04,37.010,35.012,33.014,27.017,26.019,24.032,46.036,47]heptatetraconta-2(39),3,5(47),6,8,10,12(33),14(27),15,17(26),19,21,23,28,30,32(46),34,37-octadecaene-16-carbonitrile?

7,30-ditert-butyl-1,41-difluoro-25-methyl-40-oxo-18-phenyl-13,36-diazatridecacyclo[39.2.2.15,9.113,28.02,39.04,37.010,35.012,33.014,27.017,26.019,24.032,46.036,47]heptatetraconta-2(39),3,5(47),6,8,10,12(33),14(27),15,17(26),19,21,23,28,30,32(46),34,37-octadecaene-16-carbonitrile has a molecular weight of 878.08 g/mol, XLogP of 15.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,30-ditert-butyl-1,41-difluoro-25-methyl-40-oxo-18-phenyl-13,36-diazatridecacyclo[39.2.2.15,9.113,28.02,39.04,37.010,35.012,33.014,27.017,26.019,24.032,46.036,47]heptatetraconta-2(39),3,5(47),6,8,10,12(33),14(27),15,17(26),19,21,23,28,30,32(46),34,37-octadecaene-16-carbonitrile is sourced from PubChem (CID 169156711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).