7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene

C32H4F26N4 — CID 122398620

IUPAC7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene
SMILESFC(F)(F)c1cc2c3cc(C(F)(F)F)c4nc(C(F)(F)C(F)(F)C(F)(F)F)nc5c(C(F)(F)F)cc(c6cc(C(F)(F)F)c7nc(C(F)(F)C(F)(F)C(F)(F)F)nc1c7c26)c3c45
InChIInChI=1S/C32H4F26N4/c33-23(34,29(49,50)31(53,54)55)21-59-17-9(25(37,38)39)1-5-6-2-10(26(40,41)42)19-16-14(6)8(7-3-11(27(43,44)45)18(60-21)15(17)13(5)7)4-12(28(46,47)48)20(16)62-22(61-19)24(35,36)30(51,52)32(56,57)58/h1-4H
InChIKeyGADJVWDVIWYXMX-UHFFFAOYSA-N
MW938.36 g/mol
LogP13.72
Rot. Bonds4

About 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene

7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene (PubChem CID 122398620) has the molecular formula C32H4F26N4 and a molecular weight of 938.36 g/mol. Its IUPAC name is 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene.

Molecular Properties

Compound Name7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene
PubChem CID122398620
Molecular FormulaC32H4F26N4
Molecular Weight938.36 g/mol
Exact Mass938.00
IUPAC Name7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene
SMILESFC(F)(F)c1cc2c3cc(C(F)(F)F)c4nc(C(F)(F)C(F)(F)C(F)(F)F)nc5c(C(F)(F)F)cc(c6cc(C(F)(F)F)c7nc(C(F)(F)C(F)(F)C(F)(F)F)nc1c7c26)c3c45
InChIInChI=1S/C32H4F26N4/c33-23(34,29(49,50)31(53,54)55)21-59-17-9(25(37,38)39)1-5-6-2-10(26(40,41)42)19-16-14(6)8(7-3-11(27(43,44)45)18(60-21)15(17)13(5)7)4-12(28(46,47)48)20(16)62-22(61-19)24(35,36)30(51,52)32(56,57)58/h1-4H
InChIKeyGADJVWDVIWYXMX-UHFFFAOYSA-N
XLogP13.72
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.36
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene?
The IUPAC name of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene (CID 122398620) is 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene.
What is the SMILES notation for 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene?
The canonical SMILES for 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene is FC(F)(F)c1cc2c3cc(C(F)(F)F)c4nc(C(F)(F)C(F)(F)C(F)(F)F)nc5c(C(F)(F)F)cc(c6cc(C(F)(F)F)c7nc(C(F)(F)C(F)(F)C(F)(F)F)nc1c7c26)c3c45.
What is the InChIKey of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene?
The InChIKey is GADJVWDVIWYXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H4F26N4/c33-23(34,29(49,50)31(53,54)55)21-59-17-9(25(37,38)39)1-5-6-2-10(26(40,41)42)19-16-14(6)8(7-3-11(27(43,44)45)18(60-21)15(17)13(5)7)4-12(28(46,47)48)20(16)62-22(61-19)24(35,36)30(51,52)32(56,57)58/h1-4H.
What are the key properties of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene?
7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene has a molecular weight of 938.36 g/mol, XLogP of 13.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene is sourced from PubChem (CID 122398620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).