22-fluoro-33-(4-fluorophenyl)-1,19-dimethyl-17-methylidene-3-phenyl-3,5,8,10,26,28,31,33-octazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20(25),21,23,27,29,31-dodecaene

C41H32F2N8 — CID 138605351

IUPAC22-fluoro-33-(4-fluorophenyl)-1,19-dimethyl-17-methylidene-3-phenyl-3,5,8,10,26,28,31,33-octazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20(25),21,23,27,29,31-dodecaene
SMILESC=C1CC2(C)c3cc(F)ccc3N3c4nccnc4N(c4ccc(F)cc4)C3C2(C)C2N(c3ccccc3)c3nccnc3N2c2ccccc21
InChIInChI=1S/C41H32F2N8/c1-25-24-40(2)31-23-27(43)15-18-33(31)51-37-35(45-20-22-47-37)49(29-16-13-26(42)14-17-29)39(51)41(40,3)38-48(28-9-5-4-6-10-28)34-36(46-21-19-44-34)50(38)32-12-8-7-11-30(25)32/h4-23,38-39H,1,24H2,2-3H3
InChIKeyCOUOOFSASUUHSN-UHFFFAOYSA-N
MW674.76 g/mol
LogP9.17
Rot. Bonds2

About 22-fluoro-33-(4-fluorophenyl)-1,19-dimethyl-17-methylidene-3-phenyl-3,5,8,10,26,28,31,33-octazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20(25),21,23,27,29,31-dodecaene

22-fluoro-33-(4-fluorophenyl)-1,19-dimethyl-17-methylidene-3-phenyl-3,5,8,10,26,28,31,33-octazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20(25),21,23,27,29,31-dodecaene (PubChem CID 138605351) has the molecular formula C41H32F2N8 and a molecular weight of 674.76 g/mol. Its IUPAC name is 22-fluoro-33-(4-fluorophenyl)-1,19-dimethyl-17-methylidene-3-phenyl-3,5,8,10,26,28,31,33-octazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20(25),21,23,27,29,31-dodecaene.

Molecular Properties

Compound Name22-fluoro-33-(4-fluorophenyl)-1,19-dimethyl-17-methylidene-3-phenyl-3,5,8,10,26,28,31,33-octazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20(25),21,23,27,29,31-dodecaene
PubChem CID138605351
Molecular FormulaC41H32F2N8
Molecular Weight674.76 g/mol
Exact Mass674.27
IUPAC Name22-fluoro-33-(4-fluorophenyl)-1,19-dimethyl-17-methylidene-3-phenyl-3,5,8,10,26,28,31,33-octazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20(25),21,23,27,29,31-dodecaene
SMILESC=C1CC2(C)c3cc(F)ccc3N3c4nccnc4N(c4ccc(F)cc4)C3C2(C)C2N(c3ccccc3)c3nccnc3N2c2ccccc21
InChIInChI=1S/C41H32F2N8/c1-25-24-40(2)31-23-27(43)15-18-33(31)51-37-35(45-20-22-47-37)49(29-16-13-26(42)14-17-29)39(51)41(40,3)38-48(28-9-5-4-6-10-28)34-36(46-21-19-44-34)50(38)32-12-8-7-11-30(25)32/h4-23,38-39H,1,24H2,2-3H3
InChIKeyCOUOOFSASUUHSN-UHFFFAOYSA-N
XLogP9.17
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.76
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 22-fluoro-33-(4-fluorophenyl)-1,19-dimethyl-17-methylidene-3-phenyl-3,5,8,10,26,28,31,33-octazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20(25),21,23,27,29,31-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-fluoro-33-(4-fluorophenyl)-1,19-dimethyl-17-methylidene-3-phenyl-3,5,8,10,26,28,31,33-octazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20(25),21,23,27,29,31-dodecaene?
The IUPAC name of 22-fluoro-33-(4-fluorophenyl)-1,19-dimethyl-17-methylidene-3-phenyl-3,5,8,10,26,28,31,33-octazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20(25),21,23,27,29,31-dodecaene (CID 138605351) is 22-fluoro-33-(4-fluorophenyl)-1,19-dimethyl-17-methylidene-3-phenyl-3,5,8,10,26,28,31,33-octazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20(25),21,23,27,29,31-dodecaene.
What is the SMILES notation for 22-fluoro-33-(4-fluorophenyl)-1,19-dimethyl-17-methylidene-3-phenyl-3,5,8,10,26,28,31,33-octazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20(25),21,23,27,29,31-dodecaene?
The canonical SMILES for 22-fluoro-33-(4-fluorophenyl)-1,19-dimethyl-17-methylidene-3-phenyl-3,5,8,10,26,28,31,33-octazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20(25),21,23,27,29,31-dodecaene is C=C1CC2(C)c3cc(F)ccc3N3c4nccnc4N(c4ccc(F)cc4)C3C2(C)C2N(c3ccccc3)c3nccnc3N2c2ccccc21.
What is the InChIKey of 22-fluoro-33-(4-fluorophenyl)-1,19-dimethyl-17-methylidene-3-phenyl-3,5,8,10,26,28,31,33-octazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20(25),21,23,27,29,31-dodecaene?
The InChIKey is COUOOFSASUUHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32F2N8/c1-25-24-40(2)31-23-27(43)15-18-33(31)51-37-35(45-20-22-47-37)49(29-16-13-26(42)14-17-29)39(51)41(40,3)38-48(28-9-5-4-6-10-28)34-36(46-21-19-44-34)50(38)32-12-8-7-11-30(25)32/h4-23,38-39H,1,24H2,2-3H3.
What are the key properties of 22-fluoro-33-(4-fluorophenyl)-1,19-dimethyl-17-methylidene-3-phenyl-3,5,8,10,26,28,31,33-octazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20(25),21,23,27,29,31-dodecaene?
22-fluoro-33-(4-fluorophenyl)-1,19-dimethyl-17-methylidene-3-phenyl-3,5,8,10,26,28,31,33-octazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20(25),21,23,27,29,31-dodecaene has a molecular weight of 674.76 g/mol, XLogP of 9.17, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 22-fluoro-33-(4-fluorophenyl)-1,19-dimethyl-17-methylidene-3-phenyl-3,5,8,10,26,28,31,33-octazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20(25),21,23,27,29,31-dodecaene is sourced from PubChem (CID 138605351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).