6,12,32,39-tetrafluorospiro[1,4,41-triazapentadecacyclo[27.14.1.16,10.18,12.118,22.132,35.134,39.02,14.05,13.015,44.016,27.030,43.031,40.034,37.026,47]nonatetraconta-2,4,13,15(44),16(27),18,20,22(47),23,25,28,30,40,42-tetradecaene-17,9'-fluorene]

C58H41F4N3 — CID 167116459

About 6,12,32,39-tetrafluorospiro[1,4,41-triazapentadecacyclo[27.14.1.16,10.18,12.118,22.132,35.134,39.02,14.05,13.015,44.016,27.030,43.031,40.034,37.026,47]nonatetraconta-2,4,13,15(44),16(27),18,20,22(47),23,25,28,30,40,42-tetradecaene-17,9'-fluorene]

6,12,32,39-tetrafluorospiro[1,4,41-triazapentadecacyclo[27.14.1.16,10.18,12.118,22.132,35.134,39.02,14.05,13.015,44.016,27.030,43.031,40.034,37.026,47]nonatetraconta-2,4,13,15(44),16(27),18,20,22(47),23,25,28,30,40,42-tetradecaene-17,9'-fluorene] (PubChem CID 167116459) has the molecular formula C58H41F4N3 and a molecular weight of 855.98 g/mol. Its IUPAC name is 6,12,32,39-tetrafluorospiro[1,4,41-triazapentadecacyclo[27.14.1.16,10.18,12.118,22.132,35.134,39.02,14.05,13.015,44.016,27.030,43.031,40.034,37.026,47]nonatetraconta-2,4,13,15(44),16(27),18,20,22(47),23,25,28,30,40,42-tetradecaene-17,9'-fluorene].

Molecular Properties

• Compound Name: 6,12,32,39-tetrafluorospiro[1,4,41-triazapentadecacyclo[27.14.1.16,10.18,12.118,22.132,35.134,39.02,14.05,13.015,44.016,27.030,43.031,40.034,37.026,47]nonatetraconta-2,4,13,15(44),16(27),18,20,22(47),23,25,28,30,40,42-tetradecaene-17,9'-fluorene]
• PubChem CID: 167116459
• Molecular Formula: C58H41F4N3
• Molecular Weight: 855.98 g/mol
• Exact Mass: 855.32
• IUPAC Name: 6,12,32,39-tetrafluorospiro[1,4,41-triazapentadecacyclo[27.14.1.16,10.18,12.118,22.132,35.134,39.02,14.05,13.015,44.016,27.030,43.031,40.034,37.026,47]nonatetraconta-2,4,13,15(44),16(27),18,20,22(47),23,25,28,30,40,42-tetradecaene-17,9'-fluorene]
• SMILES: FC12CC3CC4CC(F)(CC34C1)c1c2ncc2c1c1cc3c(c4c5c6c(ncc5n2c14)C1(F)CC2CC(C1)CC6(F)C2)C1(c2ccccc2-c2ccccc21)c1cccc2cccc-3c12
• InChI: InChI=1S/C58H41F4N3/c59-54-18-28-15-29(19-54)21-55(60,20-28)51-49(54)45-42(25-63-51)65-41-24-64-52-48(56(61)22-31-16-32-23-57(52,62)27-53(31,32)26-56)44(41)37-17-36-35-11-5-7-30-8-6-14-40(43(30)35)58(47(36)46(45)50(37)65)38-12-3-1-9-33(38)34-10-2-4-13-39(34)58/h1-14,17,24-25,28-29,31-32H,15-16,18-23,26-27H2
• InChIKey: LTEPCUHWKLFWSY-UHFFFAOYSA-N
• XLogP: 14.23
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.98
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6,12,32,39-tetrafluorospiro[1,4,41-triazapentadecacyclo[27.14.1.16,10.18,12.118,22.132,35.134,39.02,14.05,13.015,44.016,27.030,43.031,40.034,37.026,47]nonatetraconta-2,4,13,15(44),16(27),18,20,22(47),23,25,28,30,40,42-tetradecaene-17,9'-fluorene]?

The IUPAC name of 6,12,32,39-tetrafluorospiro[1,4,41-triazapentadecacyclo[27.14.1.16,10.18,12.118,22.132,35.134,39.02,14.05,13.015,44.016,27.030,43.031,40.034,37.026,47]nonatetraconta-2,4,13,15(44),16(27),18,20,22(47),23,25,28,30,40,42-tetradecaene-17,9'-fluorene] (CID 167116459) is 6,12,32,39-tetrafluorospiro[1,4,41-triazapentadecacyclo[27.14.1.16,10.18,12.118,22.132,35.134,39.02,14.05,13.015,44.016,27.030,43.031,40.034,37.026,47]nonatetraconta-2,4,13,15(44),16(27),18,20,22(47),23,25,28,30,40,42-tetradecaene-17,9'-fluorene].

What is the SMILES notation for 6,12,32,39-tetrafluorospiro[1,4,41-triazapentadecacyclo[27.14.1.16,10.18,12.118,22.132,35.134,39.02,14.05,13.015,44.016,27.030,43.031,40.034,37.026,47]nonatetraconta-2,4,13,15(44),16(27),18,20,22(47),23,25,28,30,40,42-tetradecaene-17,9'-fluorene]?

The canonical SMILES for 6,12,32,39-tetrafluorospiro[1,4,41-triazapentadecacyclo[27.14.1.16,10.18,12.118,22.132,35.134,39.02,14.05,13.015,44.016,27.030,43.031,40.034,37.026,47]nonatetraconta-2,4,13,15(44),16(27),18,20,22(47),23,25,28,30,40,42-tetradecaene-17,9'-fluorene] is FC12CC3CC4CC(F)(CC34C1)c1c2ncc2c1c1cc3c(c4c5c6c(ncc5n2c14)C1(F)CC2CC(C1)CC6(F)C2)C1(c2ccccc2-c2ccccc21)c1cccc2cccc-3c12.

What is the InChIKey of 6,12,32,39-tetrafluorospiro[1,4,41-triazapentadecacyclo[27.14.1.16,10.18,12.118,22.132,35.134,39.02,14.05,13.015,44.016,27.030,43.031,40.034,37.026,47]nonatetraconta-2,4,13,15(44),16(27),18,20,22(47),23,25,28,30,40,42-tetradecaene-17,9'-fluorene]?

The InChIKey is LTEPCUHWKLFWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H41F4N3/c59-54-18-28-15-29(19-54)21-55(60,20-28)51-49(54)45-42(25-63-51)65-41-24-64-52-48(56(61)22-31-16-32-23-57(52,62)27-53(31,32)26-56)44(41)37-17-36-35-11-5-7-30-8-6-14-40(43(30)35)58(47(36)46(45)50(37)65)38-12-3-1-9-33(38)34-10-2-4-13-39(34)58/h1-14,17,24-25,28-29,31-32H,15-16,18-23,26-27H2.

What are the key properties of 6,12,32,39-tetrafluorospiro[1,4,41-triazapentadecacyclo[27.14.1.16,10.18,12.118,22.132,35.134,39.02,14.05,13.015,44.016,27.030,43.031,40.034,37.026,47]nonatetraconta-2,4,13,15(44),16(27),18,20,22(47),23,25,28,30,40,42-tetradecaene-17,9'-fluorene]?

6,12,32,39-tetrafluorospiro[1,4,41-triazapentadecacyclo[27.14.1.16,10.18,12.118,22.132,35.134,39.02,14.05,13.015,44.016,27.030,43.031,40.034,37.026,47]nonatetraconta-2,4,13,15(44),16(27),18,20,22(47),23,25,28,30,40,42-tetradecaene-17,9'-fluorene] has a molecular weight of 855.98 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 6,12,32,39-tetrafluorospiro[1,4,41-triazapentadecacyclo[27.14.1.16,10.18,12.118,22.132,35.134,39.02,14.05,13.015,44.016,27.030,43.031,40.034,37.026,47]nonatetraconta-2,4,13,15(44),16(27),18,20,22(47),23,25,28,30,40,42-tetradecaene-17,9'-fluorene] is sourced from PubChem (CID 167116459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).