29-butyl-24,24-diethyl-2,19-difluoro-36,36,37,37-tetramethyl-7,25-diazoniadecacyclo[30.3.1.114,18.05,35.06,23.07,16.010,15.017,22.025,34.028,33]heptatriaconta-1,3,5(35),6(23),7(16),8,10(15),11,13,17(22),18,20,25(34),26,28,30,32-heptadecaene

C47H44F2N2+2 — CID 123249316

About 29-butyl-24,24-diethyl-2,19-difluoro-36,36,37,37-tetramethyl-7,25-diazoniadecacyclo[30.3.1.114,18.05,35.06,23.07,16.010,15.017,22.025,34.028,33]heptatriaconta-1,3,5(35),6(23),7(16),8,10(15),11,13,17(22),18,20,25(34),26,28,30,32-heptadecaene

29-butyl-24,24-diethyl-2,19-difluoro-36,36,37,37-tetramethyl-7,25-diazoniadecacyclo[30.3.1.114,18.05,35.06,23.07,16.010,15.017,22.025,34.028,33]heptatriaconta-1,3,5(35),6(23),7(16),8,10(15),11,13,17(22),18,20,25(34),26,28,30,32-heptadecaene (PubChem CID 123249316) has the molecular formula C47H44F2N2+2 and a molecular weight of 674.88 g/mol. Its IUPAC name is 29-butyl-24,24-diethyl-2,19-difluoro-36,36,37,37-tetramethyl-7,25-diazoniadecacyclo[30.3.1.114,18.05,35.06,23.07,16.010,15.017,22.025,34.028,33]heptatriaconta-1,3,5(35),6(23),7(16),8,10(15),11,13,17(22),18,20,25(34),26,28,30,32-heptadecaene.

Molecular Properties

• Compound Name: 29-butyl-24,24-diethyl-2,19-difluoro-36,36,37,37-tetramethyl-7,25-diazoniadecacyclo[30.3.1.114,18.05,35.06,23.07,16.010,15.017,22.025,34.028,33]heptatriaconta-1,3,5(35),6(23),7(16),8,10(15),11,13,17(22),18,20,25(34),26,28,30,32-heptadecaene
• PubChem CID: 123249316
• Molecular Formula: C47H44F2N2+2
• Molecular Weight: 674.88 g/mol
• Exact Mass: 674.35
• IUPAC Name: 29-butyl-24,24-diethyl-2,19-difluoro-36,36,37,37-tetramethyl-7,25-diazoniadecacyclo[30.3.1.114,18.05,35.06,23.07,16.010,15.017,22.025,34.028,33]heptatriaconta-1,3,5(35),6(23),7(16),8,10(15),11,13,17(22),18,20,25(34),26,28,30,32-heptadecaene
• SMILES: CCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)c1c([n+]3ccc5cccc6c5c3c3c(c(F)ccc13)C6(C)C)-c1ccc(F)c(c1-4)C2(C)C
• InChI: InChI=1S/C47H44F2N2/c1-8-11-13-26-16-19-32-36-28(26)23-25-51-44(36)38-30(18-21-34(49)41(38)46(32,6)7)42-39(47(51,9-2)10-3)29-17-20-33(48)40-37(29)43-35-27(22-24-50(42)43)14-12-15-31(35)45(40,4)5/h12,14-25H,8-11,13H2,1-7H3/q+2
• InChIKey: QFSALAZPBZRYNC-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 7.98 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.88
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 29-butyl-24,24-diethyl-2,19-difluoro-36,36,37,37-tetramethyl-7,25-diazoniadecacyclo[30.3.1.114,18.05,35.06,23.07,16.010,15.017,22.025,34.028,33]heptatriaconta-1,3,5(35),6(23),7(16),8,10(15),11,13,17(22),18,20,25(34),26,28,30,32-heptadecaene?

The IUPAC name of 29-butyl-24,24-diethyl-2,19-difluoro-36,36,37,37-tetramethyl-7,25-diazoniadecacyclo[30.3.1.114,18.05,35.06,23.07,16.010,15.017,22.025,34.028,33]heptatriaconta-1,3,5(35),6(23),7(16),8,10(15),11,13,17(22),18,20,25(34),26,28,30,32-heptadecaene (CID 123249316) is 29-butyl-24,24-diethyl-2,19-difluoro-36,36,37,37-tetramethyl-7,25-diazoniadecacyclo[30.3.1.114,18.05,35.06,23.07,16.010,15.017,22.025,34.028,33]heptatriaconta-1,3,5(35),6(23),7(16),8,10(15),11,13,17(22),18,20,25(34),26,28,30,32-heptadecaene.

What is the SMILES notation for 29-butyl-24,24-diethyl-2,19-difluoro-36,36,37,37-tetramethyl-7,25-diazoniadecacyclo[30.3.1.114,18.05,35.06,23.07,16.010,15.017,22.025,34.028,33]heptatriaconta-1,3,5(35),6(23),7(16),8,10(15),11,13,17(22),18,20,25(34),26,28,30,32-heptadecaene?

The canonical SMILES for 29-butyl-24,24-diethyl-2,19-difluoro-36,36,37,37-tetramethyl-7,25-diazoniadecacyclo[30.3.1.114,18.05,35.06,23.07,16.010,15.017,22.025,34.028,33]heptatriaconta-1,3,5(35),6(23),7(16),8,10(15),11,13,17(22),18,20,25(34),26,28,30,32-heptadecaene is CCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)c1c([n+]3ccc5cccc6c5c3c3c(c(F)ccc13)C6(C)C)-c1ccc(F)c(c1-4)C2(C)C.

What is the InChIKey of 29-butyl-24,24-diethyl-2,19-difluoro-36,36,37,37-tetramethyl-7,25-diazoniadecacyclo[30.3.1.114,18.05,35.06,23.07,16.010,15.017,22.025,34.028,33]heptatriaconta-1,3,5(35),6(23),7(16),8,10(15),11,13,17(22),18,20,25(34),26,28,30,32-heptadecaene?

The InChIKey is QFSALAZPBZRYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44F2N2/c1-8-11-13-26-16-19-32-36-28(26)23-25-51-44(36)38-30(18-21-34(49)41(38)46(32,6)7)42-39(47(51,9-2)10-3)29-17-20-33(48)40-37(29)43-35-27(22-24-50(42)43)14-12-15-31(35)45(40,4)5/h12,14-25H,8-11,13H2,1-7H3/q+2.

What are the key properties of 29-butyl-24,24-diethyl-2,19-difluoro-36,36,37,37-tetramethyl-7,25-diazoniadecacyclo[30.3.1.114,18.05,35.06,23.07,16.010,15.017,22.025,34.028,33]heptatriaconta-1,3,5(35),6(23),7(16),8,10(15),11,13,17(22),18,20,25(34),26,28,30,32-heptadecaene?

29-butyl-24,24-diethyl-2,19-difluoro-36,36,37,37-tetramethyl-7,25-diazoniadecacyclo[30.3.1.114,18.05,35.06,23.07,16.010,15.017,22.025,34.028,33]heptatriaconta-1,3,5(35),6(23),7(16),8,10(15),11,13,17(22),18,20,25(34),26,28,30,32-heptadecaene has a molecular weight of 674.88 g/mol, XLogP of 11.28, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 29-butyl-24,24-diethyl-2,19-difluoro-36,36,37,37-tetramethyl-7,25-diazoniadecacyclo[30.3.1.114,18.05,35.06,23.07,16.010,15.017,22.025,34.028,33]heptatriaconta-1,3,5(35),6(23),7(16),8,10(15),11,13,17(22),18,20,25(34),26,28,30,32-heptadecaene is sourced from PubChem (CID 123249316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).