3,21-difluoro-10,10,12,12,17,28,28,30,30,35-decamethyl-5,8,23-triazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24(32),25,27(31),33(37),34-pentadecaene-26-carbonitrile

C46H40F2N4 — CID 169156414

About 3,21-difluoro-10,10,12,12,17,28,28,30,30,35-decamethyl-5,8,23-triazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24(32),25,27(31),33(37),34-pentadecaene-26-carbonitrile

3,21-difluoro-10,10,12,12,17,28,28,30,30,35-decamethyl-5,8,23-triazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24(32),25,27(31),33(37),34-pentadecaene-26-carbonitrile (PubChem CID 169156414) has the molecular formula C46H40F2N4 and a molecular weight of 686.85 g/mol. Its IUPAC name is 3,21-difluoro-10,10,12,12,17,28,28,30,30,35-decamethyl-5,8,23-triazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24(32),25,27(31),33(37),34-pentadecaene-26-carbonitrile.

Molecular Properties

• Compound Name: 3,21-difluoro-10,10,12,12,17,28,28,30,30,35-decamethyl-5,8,23-triazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24(32),25,27(31),33(37),34-pentadecaene-26-carbonitrile
• PubChem CID: 169156414
• Molecular Formula: C46H40F2N4
• Molecular Weight: 686.85 g/mol
• Exact Mass: 686.32
• IUPAC Name: 3,21-difluoro-10,10,12,12,17,28,28,30,30,35-decamethyl-5,8,23-triazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24(32),25,27(31),33(37),34-pentadecaene-26-carbonitrile
• SMILES: Cc1cc2c3c4c(ncc3n3c5c(F)c6c7cc(C)cc8c9c%10c(c(C#N)cc9n(c6c(F)c5c(c1)c23)c87)C(C)(C)CC%10(C)C)C(C)(C)CC4(C)C
• InChI: InChI=1S/C46H40F2N4/c1-20-11-23-29-27(15-22(16-49)33-34(29)44(5,6)18-43(33,3)4)51-38(23)25(13-20)31-37(48)41-32(36(47)40(31)51)26-14-21(2)12-24-30-28(52(41)39(24)26)17-50-42-35(30)45(7,8)19-46(42,9)10/h11-15,17H,18-19H2,1-10H3
• InChIKey: QPBXNUMCMAAQLJ-UHFFFAOYSA-N
• XLogP: 12.07
• TPSA: 45.50 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.85
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,21-difluoro-10,10,12,12,17,28,28,30,30,35-decamethyl-5,8,23-triazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24(32),25,27(31),33(37),34-pentadecaene-26-carbonitrile?

The IUPAC name of 3,21-difluoro-10,10,12,12,17,28,28,30,30,35-decamethyl-5,8,23-triazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24(32),25,27(31),33(37),34-pentadecaene-26-carbonitrile (CID 169156414) is 3,21-difluoro-10,10,12,12,17,28,28,30,30,35-decamethyl-5,8,23-triazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24(32),25,27(31),33(37),34-pentadecaene-26-carbonitrile.

What is the SMILES notation for 3,21-difluoro-10,10,12,12,17,28,28,30,30,35-decamethyl-5,8,23-triazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24(32),25,27(31),33(37),34-pentadecaene-26-carbonitrile?

The canonical SMILES for 3,21-difluoro-10,10,12,12,17,28,28,30,30,35-decamethyl-5,8,23-triazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24(32),25,27(31),33(37),34-pentadecaene-26-carbonitrile is Cc1cc2c3c4c(ncc3n3c5c(F)c6c7cc(C)cc8c9c%10c(c(C#N)cc9n(c6c(F)c5c(c1)c23)c87)C(C)(C)CC%10(C)C)C(C)(C)CC4(C)C.

What is the InChIKey of 3,21-difluoro-10,10,12,12,17,28,28,30,30,35-decamethyl-5,8,23-triazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24(32),25,27(31),33(37),34-pentadecaene-26-carbonitrile?

The InChIKey is QPBXNUMCMAAQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40F2N4/c1-20-11-23-29-27(15-22(16-49)33-34(29)44(5,6)18-43(33,3)4)51-38(23)25(13-20)31-37(48)41-32(36(47)40(31)51)26-14-21(2)12-24-30-28(52(41)39(24)26)17-50-42-35(30)45(7,8)19-46(42,9)10/h11-15,17H,18-19H2,1-10H3.

What are the key properties of 3,21-difluoro-10,10,12,12,17,28,28,30,30,35-decamethyl-5,8,23-triazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24(32),25,27(31),33(37),34-pentadecaene-26-carbonitrile?

3,21-difluoro-10,10,12,12,17,28,28,30,30,35-decamethyl-5,8,23-triazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24(32),25,27(31),33(37),34-pentadecaene-26-carbonitrile has a molecular weight of 686.85 g/mol, XLogP of 12.07, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,21-difluoro-10,10,12,12,17,28,28,30,30,35-decamethyl-5,8,23-triazaundecacyclo[21.13.1.15,15.02,22.04,20.06,14.09,13.024,32.027,31.033,37.019,38]octatriaconta-1(36),2(22),3,6,8,13,15(38),16,18,20,24(32),25,27(31),33(37),34-pentadecaene-26-carbonitrile is sourced from PubChem (CID 169156414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).