22,44-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),11,13,15,19(46),20,22,25,28(40),29,31(39),33,35,37,41(45),42-henicosaene

C66H36N2S2 — CID 169289546

About 22,44-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),11,13,15,19(46),20,22,25,28(40),29,31(39),33,35,37,41(45),42-henicosaene

22,44-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),11,13,15,19(46),20,22,25,28(40),29,31(39),33,35,37,41(45),42-henicosaene (PubChem CID 169289546) has the molecular formula C66H36N2S2 and a molecular weight of 931.22 g/mol. Its IUPAC name is 22,44-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),11,13,15,19(46),20,22,25,28(40),29,31(39),33,35,37,41(45),42-henicosaene.

Molecular Properties

• Compound Name: 22,44-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),11,13,15,19(46),20,22,25,28(40),29,31(39),33,35,37,41(45),42-henicosaene
• PubChem CID: 169289546
• Molecular Formula: C66H36N2S2
• Molecular Weight: 931.22 g/mol
• Exact Mass: 930.29
• IUPAC Name: 22,44-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),11,13,15,19(46),20,22,25,28(40),29,31(39),33,35,37,41(45),42-henicosaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccccc2-c2ccc3c4c5c(ccc4n4c6cc7c8c(-c9ccccc9-c9c([2H])c([2H])c([2H])c([2H])c9[2H])ccc9c%10c%11c(ccc%10n(c7cc6c2c34)c98)sc2ccccc2%11)sc2ccccc25)c([2H])c1[2H]
• InChI: InChI=1S/C66H36N2S2/c1-3-15-37(16-4-1)39-19-7-9-21-41(39)43-27-29-47-61-51(31-33-57-63(61)45-23-11-13-25-55(45)69-57)67-53-36-50-54(35-49(53)59(43)65(47)67)68-52-32-34-58-64(46-24-12-14-26-56(46)70-58)62(52)48-30-28-44(60(50)66(48)68)42-22-10-8-20-40(42)38-17-5-2-6-18-38/h1-36H/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D
• InChIKey: BOTPYBINKOJSBC-IAYLIHTGSA-N
• XLogP: 19.39
• TPSA: 8.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.22
LogP ≤ 5	19.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 22,44-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),11,13,15,19(46),20,22,25,28(40),29,31(39),33,35,37,41(45),42-henicosaene?

The IUPAC name of 22,44-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),11,13,15,19(46),20,22,25,28(40),29,31(39),33,35,37,41(45),42-henicosaene (CID 169289546) is 22,44-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),11,13,15,19(46),20,22,25,28(40),29,31(39),33,35,37,41(45),42-henicosaene.

What is the SMILES notation for 22,44-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),11,13,15,19(46),20,22,25,28(40),29,31(39),33,35,37,41(45),42-henicosaene?

The canonical SMILES for 22,44-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),11,13,15,19(46),20,22,25,28(40),29,31(39),33,35,37,41(45),42-henicosaene is [2H]c1c([2H])c([2H])c(-c2ccccc2-c2ccc3c4c5c(ccc4n4c6cc7c8c(-c9ccccc9-c9c([2H])c([2H])c([2H])c([2H])c9[2H])ccc9c%10c%11c(ccc%10n(c7cc6c2c34)c98)sc2ccccc2%11)sc2ccccc25)c([2H])c1[2H].

What is the InChIKey of 22,44-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),11,13,15,19(46),20,22,25,28(40),29,31(39),33,35,37,41(45),42-henicosaene?

The InChIKey is BOTPYBINKOJSBC-IAYLIHTGSA-N. The full InChI is InChI=1S/C66H36N2S2/c1-3-15-37(16-4-1)39-19-7-9-21-41(39)43-27-29-47-61-51(31-33-57-63(61)45-23-11-13-25-55(45)69-57)67-53-36-50-54(35-49(53)59(43)65(47)67)68-52-32-34-58-64(46-24-12-14-26-56(46)70-58)62(52)48-30-28-44(60(50)66(48)68)42-22-10-8-20-40(42)38-17-5-2-6-18-38/h1-36H/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D.

What are the key properties of 22,44-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),11,13,15,19(46),20,22,25,28(40),29,31(39),33,35,37,41(45),42-henicosaene?

22,44-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),11,13,15,19(46),20,22,25,28(40),29,31(39),33,35,37,41(45),42-henicosaene has a molecular weight of 931.22 g/mol, XLogP of 19.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22,44-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),11,13,15,19(46),20,22,25,28(40),29,31(39),33,35,37,41(45),42-henicosaene is sourced from PubChem (CID 169289546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).