21-fluoro-32-(4-fluorophenyl)-1,18-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,27,30,32-octazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene

C40H30F2N8 — CID 129013995

IUPAC21-fluoro-32-(4-fluorophenyl)-1,18-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,27,30,32-octazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene
SMILESC=C1c2ccccc2N2c3nccnc3N(c3ccccc3)C2C2(C)C3N(c4ccc(F)cc4)c4nccnc4N3c3ccc(F)cc3C12C
InChIInChI=1S/C40H30F2N8/c1-24-29-11-7-8-12-31(29)49-35-33(43-19-21-45-35)47(27-9-5-4-6-10-27)37(49)40(3)38-48(28-16-13-25(41)14-17-28)34-36(46-22-20-44-34)50(38)32-18-15-26(42)23-30(32)39(24,40)2/h4-23,37-38H,1H2,2-3H3
InChIKeyXRPAMMRZRNKOTB-UHFFFAOYSA-N
MW660.73 g/mol
LogP8.78
Rot. Bonds2

About 21-fluoro-32-(4-fluorophenyl)-1,18-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,27,30,32-octazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene

21-fluoro-32-(4-fluorophenyl)-1,18-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,27,30,32-octazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene (PubChem CID 129013995) has the molecular formula C40H30F2N8 and a molecular weight of 660.73 g/mol. Its IUPAC name is 21-fluoro-32-(4-fluorophenyl)-1,18-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,27,30,32-octazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene.

Molecular Properties

Compound Name21-fluoro-32-(4-fluorophenyl)-1,18-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,27,30,32-octazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene
PubChem CID129013995
Molecular FormulaC40H30F2N8
Molecular Weight660.73 g/mol
Exact Mass660.26
IUPAC Name21-fluoro-32-(4-fluorophenyl)-1,18-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,27,30,32-octazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene
SMILESC=C1c2ccccc2N2c3nccnc3N(c3ccccc3)C2C2(C)C3N(c4ccc(F)cc4)c4nccnc4N3c3ccc(F)cc3C12C
InChIInChI=1S/C40H30F2N8/c1-24-29-11-7-8-12-31(29)49-35-33(43-19-21-45-35)47(27-9-5-4-6-10-27)37(49)40(3)38-48(28-16-13-25(41)14-17-28)34-36(46-22-20-44-34)50(38)32-18-15-26(42)23-30(32)39(24,40)2/h4-23,37-38H,1H2,2-3H3
InChIKeyXRPAMMRZRNKOTB-UHFFFAOYSA-N
XLogP8.78
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.73
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 21-fluoro-32-(4-fluorophenyl)-1,18-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,27,30,32-octazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-fluoro-32-(4-fluorophenyl)-1,18-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,27,30,32-octazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene?
The IUPAC name of 21-fluoro-32-(4-fluorophenyl)-1,18-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,27,30,32-octazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene (CID 129013995) is 21-fluoro-32-(4-fluorophenyl)-1,18-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,27,30,32-octazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene.
What is the SMILES notation for 21-fluoro-32-(4-fluorophenyl)-1,18-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,27,30,32-octazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene?
The canonical SMILES for 21-fluoro-32-(4-fluorophenyl)-1,18-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,27,30,32-octazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene is C=C1c2ccccc2N2c3nccnc3N(c3ccccc3)C2C2(C)C3N(c4ccc(F)cc4)c4nccnc4N3c3ccc(F)cc3C12C.
What is the InChIKey of 21-fluoro-32-(4-fluorophenyl)-1,18-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,27,30,32-octazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene?
The InChIKey is XRPAMMRZRNKOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F2N8/c1-24-29-11-7-8-12-31(29)49-35-33(43-19-21-45-35)47(27-9-5-4-6-10-27)37(49)40(3)38-48(28-16-13-25(41)14-17-28)34-36(46-22-20-44-34)50(38)32-18-15-26(42)23-30(32)39(24,40)2/h4-23,37-38H,1H2,2-3H3.
What are the key properties of 21-fluoro-32-(4-fluorophenyl)-1,18-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,27,30,32-octazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene?
21-fluoro-32-(4-fluorophenyl)-1,18-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,27,30,32-octazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene has a molecular weight of 660.73 g/mol, XLogP of 8.78, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 21-fluoro-32-(4-fluorophenyl)-1,18-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,27,30,32-octazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene is sourced from PubChem (CID 129013995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).