6,7,16,17,25,27-hexakis(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),13,15,17,19,22,24,26,28-pentadecaene

C26H2F18N10 — CID 58084862

IUPAC6,7,16,17,25,27-hexakis(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),13,15,17,19,22,24,26,28-pentadecaene
SMILESFC(F)(F)c1cc(C(F)(F)F)c2nc3c(nc2c1)c1nc2nc(C(F)(F)F)c(C(F)(F)F)nc2nc1c1nc2nc(C(F)(F)F)c(C(F)(F)F)nc2nc13
InChIInChI=1S/C26H2F18N10/c27-21(28,29)3-1-4(22(30,31)32)6-5(2-3)45-7-8(46-6)10-12(50-20-18(48-10)52-14(24(36,37)38)16(54-20)26(42,43)44)11-9(7)47-17-19(49-11)53-15(25(39,40)41)13(51-17)23(33,34)35/h1-2H
InChIKeyZKLUZLNEFMIDNK-UHFFFAOYSA-N
MW796.34 g/mol
LogP8.67
Rot. Bonds

About 6,7,16,17,25,27-hexakis(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),13,15,17,19,22,24,26,28-pentadecaene

6,7,16,17,25,27-hexakis(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),13,15,17,19,22,24,26,28-pentadecaene (PubChem CID 58084862) has the molecular formula C26H2F18N10 and a molecular weight of 796.34 g/mol. Its IUPAC name is 6,7,16,17,25,27-hexakis(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),13,15,17,19,22,24,26,28-pentadecaene.

Molecular Properties

Compound Name6,7,16,17,25,27-hexakis(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),13,15,17,19,22,24,26,28-pentadecaene
PubChem CID58084862
Molecular FormulaC26H2F18N10
Molecular Weight796.34 g/mol
Exact Mass796.02
IUPAC Name6,7,16,17,25,27-hexakis(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),13,15,17,19,22,24,26,28-pentadecaene
SMILESFC(F)(F)c1cc(C(F)(F)F)c2nc3c(nc2c1)c1nc2nc(C(F)(F)F)c(C(F)(F)F)nc2nc1c1nc2nc(C(F)(F)F)c(C(F)(F)F)nc2nc13
InChIInChI=1S/C26H2F18N10/c27-21(28,29)3-1-4(22(30,31)32)6-5(2-3)45-7-8(46-6)10-12(50-20-18(48-10)52-14(24(36,37)38)16(54-20)26(42,43)44)11-9(7)47-17-19(49-11)53-15(25(39,40)41)13(51-17)23(33,34)35/h1-2H
InChIKeyZKLUZLNEFMIDNK-UHFFFAOYSA-N
XLogP8.67
TPSA128.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.34
LogP ≤ 58.67
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 6,7,16,17,25,27-hexakis(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),13,15,17,19,22,24,26,28-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7,16,17,25,27-hexakis(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),13,15,17,19,22,24,26,28-pentadecaene?
The IUPAC name of 6,7,16,17,25,27-hexakis(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),13,15,17,19,22,24,26,28-pentadecaene (CID 58084862) is 6,7,16,17,25,27-hexakis(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),13,15,17,19,22,24,26,28-pentadecaene.
What is the SMILES notation for 6,7,16,17,25,27-hexakis(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),13,15,17,19,22,24,26,28-pentadecaene?
The canonical SMILES for 6,7,16,17,25,27-hexakis(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),13,15,17,19,22,24,26,28-pentadecaene is FC(F)(F)c1cc(C(F)(F)F)c2nc3c(nc2c1)c1nc2nc(C(F)(F)F)c(C(F)(F)F)nc2nc1c1nc2nc(C(F)(F)F)c(C(F)(F)F)nc2nc13.
What is the InChIKey of 6,7,16,17,25,27-hexakis(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),13,15,17,19,22,24,26,28-pentadecaene?
The InChIKey is ZKLUZLNEFMIDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H2F18N10/c27-21(28,29)3-1-4(22(30,31)32)6-5(2-3)45-7-8(46-6)10-12(50-20-18(48-10)52-14(24(36,37)38)16(54-20)26(42,43)44)11-9(7)47-17-19(49-11)53-15(25(39,40)41)13(51-17)23(33,34)35/h1-2H.
What are the key properties of 6,7,16,17,25,27-hexakis(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),13,15,17,19,22,24,26,28-pentadecaene?
6,7,16,17,25,27-hexakis(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),13,15,17,19,22,24,26,28-pentadecaene has a molecular weight of 796.34 g/mol, XLogP of 8.67, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,16,17,25,27-hexakis(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),13,15,17,19,22,24,26,28-pentadecaene is sourced from PubChem (CID 58084862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).