6,7,16,17-tetrafluoro-25-methyl-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24(29),25,27-pentadecaene

C22H5F7N10 — CID 58084856

IUPAC6,7,16,17-tetrafluoro-25-methyl-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24(29),25,27-pentadecaene
SMILESCc1cc(C(F)(F)F)cc2nc3c4nc5nc(F)c(F)nc5nc4c4nc5nc(F)c(F)nc5nc4c3nc12
InChIInChI=1S/C22H5F7N10/c1-4-2-5(22(27,28)29)3-6-7(4)31-9-8(30-6)10-12(34-20-18(32-10)36-14(23)16(25)38-20)13-11(9)33-19-21(35-13)39-17(26)15(24)37-19/h2-3H,1H3
InChIKeyVMPSHHXISZZDPY-UHFFFAOYSA-N
MW542.34 g/mol
LogP4.44
Rot. Bonds

About 6,7,16,17-tetrafluoro-25-methyl-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24(29),25,27-pentadecaene

6,7,16,17-tetrafluoro-25-methyl-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24(29),25,27-pentadecaene (PubChem CID 58084856) has the molecular formula C22H5F7N10 and a molecular weight of 542.34 g/mol. Its IUPAC name is 6,7,16,17-tetrafluoro-25-methyl-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24(29),25,27-pentadecaene.

Molecular Properties

Compound Name6,7,16,17-tetrafluoro-25-methyl-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24(29),25,27-pentadecaene
PubChem CID58084856
Molecular FormulaC22H5F7N10
Molecular Weight542.34 g/mol
Exact Mass542.06
IUPAC Name6,7,16,17-tetrafluoro-25-methyl-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24(29),25,27-pentadecaene
SMILESCc1cc(C(F)(F)F)cc2nc3c4nc5nc(F)c(F)nc5nc4c4nc5nc(F)c(F)nc5nc4c3nc12
InChIInChI=1S/C22H5F7N10/c1-4-2-5(22(27,28)29)3-6-7(4)31-9-8(30-6)10-12(34-20-18(32-10)36-14(23)16(25)38-20)13-11(9)33-19-21(35-13)39-17(26)15(24)37-19/h2-3H,1H3
InChIKeyVMPSHHXISZZDPY-UHFFFAOYSA-N
XLogP4.44
TPSA128.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.34
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,7,16,17-tetrafluoro-25-methyl-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24(29),25,27-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7,16,17-tetrafluoro-25-methyl-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24(29),25,27-pentadecaene?
The IUPAC name of 6,7,16,17-tetrafluoro-25-methyl-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24(29),25,27-pentadecaene (CID 58084856) is 6,7,16,17-tetrafluoro-25-methyl-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24(29),25,27-pentadecaene.
What is the SMILES notation for 6,7,16,17-tetrafluoro-25-methyl-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24(29),25,27-pentadecaene?
The canonical SMILES for 6,7,16,17-tetrafluoro-25-methyl-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24(29),25,27-pentadecaene is Cc1cc(C(F)(F)F)cc2nc3c4nc5nc(F)c(F)nc5nc4c4nc5nc(F)c(F)nc5nc4c3nc12.
What is the InChIKey of 6,7,16,17-tetrafluoro-25-methyl-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24(29),25,27-pentadecaene?
The InChIKey is VMPSHHXISZZDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H5F7N10/c1-4-2-5(22(27,28)29)3-6-7(4)31-9-8(30-6)10-12(34-20-18(32-10)36-14(23)16(25)38-20)13-11(9)33-19-21(35-13)39-17(26)15(24)37-19/h2-3H,1H3.
What are the key properties of 6,7,16,17-tetrafluoro-25-methyl-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24(29),25,27-pentadecaene?
6,7,16,17-tetrafluoro-25-methyl-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24(29),25,27-pentadecaene has a molecular weight of 542.34 g/mol, XLogP of 4.44, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,16,17-tetrafluoro-25-methyl-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24(29),25,27-pentadecaene is sourced from PubChem (CID 58084856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).