10,26-difluoro-13,29-bis(4-methylphenyl)-5,16,21,32-tetrathia-13,29-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene

C40H22F2N2S4 — CID 58339983

IUPAC10,26-difluoro-13,29-bis(4-methylphenyl)-5,16,21,32-tetrathia-13,29-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene
SMILESCc1ccc(-n2c3cc(F)ccc3c3sc4c5cc6sc7c(sc8c9ccc(F)cc9n(-c9ccc(C)cc9)c87)c6cc5sc4c32)cc1
InChIInChI=1S/C40H22F2N2S4/c1-19-3-9-23(10-4-19)43-29-15-21(41)7-13-25(29)35-33(43)39-37(47-35)27-17-32-28(18-31(27)45-39)38-40(46-32)34-36(48-38)26-14-8-22(42)16-30(26)44(34)24-11-5-20(2)6-12-24/h3-18H,1-2H3
InChIKeyGRAVZGKNCWEYOV-UHFFFAOYSA-N
MW696.89 g/mol
LogP13.63
Rot. Bonds2

About 10,26-difluoro-13,29-bis(4-methylphenyl)-5,16,21,32-tetrathia-13,29-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene

10,26-difluoro-13,29-bis(4-methylphenyl)-5,16,21,32-tetrathia-13,29-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene (PubChem CID 58339983) has the molecular formula C40H22F2N2S4 and a molecular weight of 696.89 g/mol. Its IUPAC name is 10,26-difluoro-13,29-bis(4-methylphenyl)-5,16,21,32-tetrathia-13,29-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene.

Molecular Properties

Compound Name10,26-difluoro-13,29-bis(4-methylphenyl)-5,16,21,32-tetrathia-13,29-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene
PubChem CID58339983
Molecular FormulaC40H22F2N2S4
Molecular Weight696.89 g/mol
Exact Mass696.06
IUPAC Name10,26-difluoro-13,29-bis(4-methylphenyl)-5,16,21,32-tetrathia-13,29-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene
SMILESCc1ccc(-n2c3cc(F)ccc3c3sc4c5cc6sc7c(sc8c9ccc(F)cc9n(-c9ccc(C)cc9)c87)c6cc5sc4c32)cc1
InChIInChI=1S/C40H22F2N2S4/c1-19-3-9-23(10-4-19)43-29-15-21(41)7-13-25(29)35-33(43)39-37(47-35)27-17-32-28(18-31(27)45-39)38-40(46-32)34-36(48-38)26-14-8-22(42)16-30(26)44(34)24-11-5-20(2)6-12-24/h3-18H,1-2H3
InChIKeyGRAVZGKNCWEYOV-UHFFFAOYSA-N
XLogP13.63
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.89
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10,26-difluoro-13,29-bis(4-methylphenyl)-5,16,21,32-tetrathia-13,29-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,26-difluoro-13,29-bis(4-methylphenyl)-5,16,21,32-tetrathia-13,29-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene?
The IUPAC name of 10,26-difluoro-13,29-bis(4-methylphenyl)-5,16,21,32-tetrathia-13,29-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene (CID 58339983) is 10,26-difluoro-13,29-bis(4-methylphenyl)-5,16,21,32-tetrathia-13,29-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene.
What is the SMILES notation for 10,26-difluoro-13,29-bis(4-methylphenyl)-5,16,21,32-tetrathia-13,29-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene?
The canonical SMILES for 10,26-difluoro-13,29-bis(4-methylphenyl)-5,16,21,32-tetrathia-13,29-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene is Cc1ccc(-n2c3cc(F)ccc3c3sc4c5cc6sc7c(sc8c9ccc(F)cc9n(-c9ccc(C)cc9)c87)c6cc5sc4c32)cc1.
What is the InChIKey of 10,26-difluoro-13,29-bis(4-methylphenyl)-5,16,21,32-tetrathia-13,29-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene?
The InChIKey is GRAVZGKNCWEYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22F2N2S4/c1-19-3-9-23(10-4-19)43-29-15-21(41)7-13-25(29)35-33(43)39-37(47-35)27-17-32-28(18-31(27)45-39)38-40(46-32)34-36(48-38)26-14-8-22(42)16-30(26)44(34)24-11-5-20(2)6-12-24/h3-18H,1-2H3.
What are the key properties of 10,26-difluoro-13,29-bis(4-methylphenyl)-5,16,21,32-tetrathia-13,29-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene?
10,26-difluoro-13,29-bis(4-methylphenyl)-5,16,21,32-tetrathia-13,29-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene has a molecular weight of 696.89 g/mol, XLogP of 13.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,26-difluoro-13,29-bis(4-methylphenyl)-5,16,21,32-tetrathia-13,29-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene is sourced from PubChem (CID 58339983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).