4,10,20,26-tetrafluorospiro[12,15,18-triazatetradecacyclo[27.13.1.14,8.16,10.120,24.122,26.132,36.02,14.03,11.015,43.016,28.019,27.030,41.040,44]octatetraconta-1(42),2,11,13,16,18,27,29(43),30(41),32,34,36(44),37,39-tetradecaene-31,9'-fluorene]

C57H41F4N3 — CID 171402828

About 4,10,20,26-tetrafluorospiro[12,15,18-triazatetradecacyclo[27.13.1.14,8.16,10.120,24.122,26.132,36.02,14.03,11.015,43.016,28.019,27.030,41.040,44]octatetraconta-1(42),2,11,13,16,18,27,29(43),30(41),32,34,36(44),37,39-tetradecaene-31,9'-fluorene]

4,10,20,26-tetrafluorospiro[12,15,18-triazatetradecacyclo[27.13.1.14,8.16,10.120,24.122,26.132,36.02,14.03,11.015,43.016,28.019,27.030,41.040,44]octatetraconta-1(42),2,11,13,16,18,27,29(43),30(41),32,34,36(44),37,39-tetradecaene-31,9'-fluorene] (PubChem CID 171402828) has the molecular formula C57H41F4N3 and a molecular weight of 843.97 g/mol. Its IUPAC name is 4,10,20,26-tetrafluorospiro[12,15,18-triazatetradecacyclo[27.13.1.14,8.16,10.120,24.122,26.132,36.02,14.03,11.015,43.016,28.019,27.030,41.040,44]octatetraconta-1(42),2,11,13,16,18,27,29(43),30(41),32,34,36(44),37,39-tetradecaene-31,9'-fluorene].

Molecular Properties

• Compound Name: 4,10,20,26-tetrafluorospiro[12,15,18-triazatetradecacyclo[27.13.1.14,8.16,10.120,24.122,26.132,36.02,14.03,11.015,43.016,28.019,27.030,41.040,44]octatetraconta-1(42),2,11,13,16,18,27,29(43),30(41),32,34,36(44),37,39-tetradecaene-31,9'-fluorene]
• PubChem CID: 171402828
• Molecular Formula: C57H41F4N3
• Molecular Weight: 843.97 g/mol
• Exact Mass: 843.32
• IUPAC Name: 4,10,20,26-tetrafluorospiro[12,15,18-triazatetradecacyclo[27.13.1.14,8.16,10.120,24.122,26.132,36.02,14.03,11.015,43.016,28.019,27.030,41.040,44]octatetraconta-1(42),2,11,13,16,18,27,29(43),30(41),32,34,36(44),37,39-tetradecaene-31,9'-fluorene]
• SMILES: FC12CC3CC(C1)CC(F)(C3)c1c2ncc2c1c1cc3c(c4c5c6c(ncc5n2c14)C1(F)CC2CC(C1)CC6(F)C2)C1(c2ccccc2-c2ccccc21)c1cccc2cccc-3c12
• InChI: InChI=1S/C57H41F4N3/c58-53-18-28-15-29(19-53)23-55(60,22-28)51-48(53)44-37-17-36-35-11-5-7-32-8-6-14-40(43(32)35)57(38-12-3-1-9-33(38)34-10-2-4-13-39(34)57)47(36)46-45-42(64(50(37)46)41(44)26-62-51)27-63-52-49(45)54(59)20-30-16-31(21-54)25-56(52,61)24-30/h1-14,17,26-31H,15-16,18-25H2
• InChIKey: WBRLPEWAWPPCNO-UHFFFAOYSA-N
• XLogP: 14.23
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.97
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4,10,20,26-tetrafluorospiro[12,15,18-triazatetradecacyclo[27.13.1.14,8.16,10.120,24.122,26.132,36.02,14.03,11.015,43.016,28.019,27.030,41.040,44]octatetraconta-1(42),2,11,13,16,18,27,29(43),30(41),32,34,36(44),37,39-tetradecaene-31,9'-fluorene]?

The IUPAC name of 4,10,20,26-tetrafluorospiro[12,15,18-triazatetradecacyclo[27.13.1.14,8.16,10.120,24.122,26.132,36.02,14.03,11.015,43.016,28.019,27.030,41.040,44]octatetraconta-1(42),2,11,13,16,18,27,29(43),30(41),32,34,36(44),37,39-tetradecaene-31,9'-fluorene] (CID 171402828) is 4,10,20,26-tetrafluorospiro[12,15,18-triazatetradecacyclo[27.13.1.14,8.16,10.120,24.122,26.132,36.02,14.03,11.015,43.016,28.019,27.030,41.040,44]octatetraconta-1(42),2,11,13,16,18,27,29(43),30(41),32,34,36(44),37,39-tetradecaene-31,9'-fluorene].

What is the SMILES notation for 4,10,20,26-tetrafluorospiro[12,15,18-triazatetradecacyclo[27.13.1.14,8.16,10.120,24.122,26.132,36.02,14.03,11.015,43.016,28.019,27.030,41.040,44]octatetraconta-1(42),2,11,13,16,18,27,29(43),30(41),32,34,36(44),37,39-tetradecaene-31,9'-fluorene]?

The canonical SMILES for 4,10,20,26-tetrafluorospiro[12,15,18-triazatetradecacyclo[27.13.1.14,8.16,10.120,24.122,26.132,36.02,14.03,11.015,43.016,28.019,27.030,41.040,44]octatetraconta-1(42),2,11,13,16,18,27,29(43),30(41),32,34,36(44),37,39-tetradecaene-31,9'-fluorene] is FC12CC3CC(C1)CC(F)(C3)c1c2ncc2c1c1cc3c(c4c5c6c(ncc5n2c14)C1(F)CC2CC(C1)CC6(F)C2)C1(c2ccccc2-c2ccccc21)c1cccc2cccc-3c12.

What is the InChIKey of 4,10,20,26-tetrafluorospiro[12,15,18-triazatetradecacyclo[27.13.1.14,8.16,10.120,24.122,26.132,36.02,14.03,11.015,43.016,28.019,27.030,41.040,44]octatetraconta-1(42),2,11,13,16,18,27,29(43),30(41),32,34,36(44),37,39-tetradecaene-31,9'-fluorene]?

The InChIKey is WBRLPEWAWPPCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41F4N3/c58-53-18-28-15-29(19-53)23-55(60,22-28)51-48(53)44-37-17-36-35-11-5-7-32-8-6-14-40(43(32)35)57(38-12-3-1-9-33(38)34-10-2-4-13-39(34)57)47(36)46-45-42(64(50(37)46)41(44)26-62-51)27-63-52-49(45)54(59)20-30-16-31(21-54)25-56(52,61)24-30/h1-14,17,26-31H,15-16,18-25H2.

What are the key properties of 4,10,20,26-tetrafluorospiro[12,15,18-triazatetradecacyclo[27.13.1.14,8.16,10.120,24.122,26.132,36.02,14.03,11.015,43.016,28.019,27.030,41.040,44]octatetraconta-1(42),2,11,13,16,18,27,29(43),30(41),32,34,36(44),37,39-tetradecaene-31,9'-fluorene]?

4,10,20,26-tetrafluorospiro[12,15,18-triazatetradecacyclo[27.13.1.14,8.16,10.120,24.122,26.132,36.02,14.03,11.015,43.016,28.019,27.030,41.040,44]octatetraconta-1(42),2,11,13,16,18,27,29(43),30(41),32,34,36(44),37,39-tetradecaene-31,9'-fluorene] has a molecular weight of 843.97 g/mol, XLogP of 14.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,10,20,26-tetrafluorospiro[12,15,18-triazatetradecacyclo[27.13.1.14,8.16,10.120,24.122,26.132,36.02,14.03,11.015,43.016,28.019,27.030,41.040,44]octatetraconta-1(42),2,11,13,16,18,27,29(43),30(41),32,34,36(44),37,39-tetradecaene-31,9'-fluorene] is sourced from PubChem (CID 171402828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).