(1E,7E,17E,23E)-12,13,28,29-tetrafluoro-9,16,25,32-tetrazaheptacyclo[22.8.0.02,7.08,17.010,15.018,23.026,31]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene

C28H12F4N4 — CID 177391805

IUPAC(1E,7E,17E,23E)-12,13,28,29-tetrafluoro-9,16,25,32-tetrazaheptacyclo[22.8.0.02,7.08,17.010,15.018,23.026,31]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene
SMILESFc1cc2nc3/c(nc2cc1F)=c1/cccc/c1=c1\nc2cc(F)c(F)cc2n\c1=c1/cccc/c1=3
InChIInChI=1S/C28H12F4N4/c29-17-9-21-22(10-18(17)30)35-27-15-7-3-4-8-16(15)28-26(14-6-2-1-5-13(14)25(27)33-21)34-23-11-19(31)20(32)12-24(23)36-28/h1-12H/b25-13+,26-14+,27-15+,28-16+
InChIKeyZZNPLKUJODZMGO-BRJCPHQQSA-N
MW480.42 g/mol
LogP5.59
Rot. Bonds

About (1E,7E,17E,23E)-12,13,28,29-tetrafluoro-9,16,25,32-tetrazaheptacyclo[22.8.0.02,7.08,17.010,15.018,23.026,31]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene

(1E,7E,17E,23E)-12,13,28,29-tetrafluoro-9,16,25,32-tetrazaheptacyclo[22.8.0.02,7.08,17.010,15.018,23.026,31]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene (PubChem CID 177391805) has the molecular formula C28H12F4N4 and a molecular weight of 480.42 g/mol. Its IUPAC name is (1E,7E,17E,23E)-12,13,28,29-tetrafluoro-9,16,25,32-tetrazaheptacyclo[22.8.0.02,7.08,17.010,15.018,23.026,31]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene.

Molecular Properties

Compound Name(1E,7E,17E,23E)-12,13,28,29-tetrafluoro-9,16,25,32-tetrazaheptacyclo[22.8.0.02,7.08,17.010,15.018,23.026,31]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene
PubChem CID177391805
Molecular FormulaC28H12F4N4
Molecular Weight480.42 g/mol
Exact Mass480.10
IUPAC Name(1E,7E,17E,23E)-12,13,28,29-tetrafluoro-9,16,25,32-tetrazaheptacyclo[22.8.0.02,7.08,17.010,15.018,23.026,31]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene
SMILESFc1cc2nc3/c(nc2cc1F)=c1/cccc/c1=c1\nc2cc(F)c(F)cc2n\c1=c1/cccc/c1=3
InChIInChI=1S/C28H12F4N4/c29-17-9-21-22(10-18(17)30)35-27-15-7-3-4-8-16(15)28-26(14-6-2-1-5-13(14)25(27)33-21)34-23-11-19(31)20(32)12-24(23)36-28/h1-12H/b25-13+,26-14+,27-15+,28-16+
InChIKeyZZNPLKUJODZMGO-BRJCPHQQSA-N
XLogP5.59
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.42
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1E,7E,17E,23E)-12,13,28,29-tetrafluoro-9,16,25,32-tetrazaheptacyclo[22.8.0.02,7.08,17.010,15.018,23.026,31]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,7E,17E,23E)-12,13,28,29-tetrafluoro-9,16,25,32-tetrazaheptacyclo[22.8.0.02,7.08,17.010,15.018,23.026,31]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene?
The IUPAC name of (1E,7E,17E,23E)-12,13,28,29-tetrafluoro-9,16,25,32-tetrazaheptacyclo[22.8.0.02,7.08,17.010,15.018,23.026,31]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene (CID 177391805) is (1E,7E,17E,23E)-12,13,28,29-tetrafluoro-9,16,25,32-tetrazaheptacyclo[22.8.0.02,7.08,17.010,15.018,23.026,31]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene.
What is the SMILES notation for (1E,7E,17E,23E)-12,13,28,29-tetrafluoro-9,16,25,32-tetrazaheptacyclo[22.8.0.02,7.08,17.010,15.018,23.026,31]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene?
The canonical SMILES for (1E,7E,17E,23E)-12,13,28,29-tetrafluoro-9,16,25,32-tetrazaheptacyclo[22.8.0.02,7.08,17.010,15.018,23.026,31]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene is Fc1cc2nc3/c(nc2cc1F)=c1/cccc/c1=c1\nc2cc(F)c(F)cc2n\c1=c1/cccc/c1=3.
What is the InChIKey of (1E,7E,17E,23E)-12,13,28,29-tetrafluoro-9,16,25,32-tetrazaheptacyclo[22.8.0.02,7.08,17.010,15.018,23.026,31]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene?
The InChIKey is ZZNPLKUJODZMGO-BRJCPHQQSA-N. The full InChI is InChI=1S/C28H12F4N4/c29-17-9-21-22(10-18(17)30)35-27-15-7-3-4-8-16(15)28-26(14-6-2-1-5-13(14)25(27)33-21)34-23-11-19(31)20(32)12-24(23)36-28/h1-12H/b25-13+,26-14+,27-15+,28-16+.
What are the key properties of (1E,7E,17E,23E)-12,13,28,29-tetrafluoro-9,16,25,32-tetrazaheptacyclo[22.8.0.02,7.08,17.010,15.018,23.026,31]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene?
(1E,7E,17E,23E)-12,13,28,29-tetrafluoro-9,16,25,32-tetrazaheptacyclo[22.8.0.02,7.08,17.010,15.018,23.026,31]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene has a molecular weight of 480.42 g/mol, XLogP of 5.59, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,7E,17E,23E)-12,13,28,29-tetrafluoro-9,16,25,32-tetrazaheptacyclo[22.8.0.02,7.08,17.010,15.018,23.026,31]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene is sourced from PubChem (CID 177391805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).