21,43-bis(3,5-ditert-butylphenyl)-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(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene

C70H60N2S2 — CID 169289656

About 21,43-bis(3,5-ditert-butylphenyl)-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(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene

21,43-bis(3,5-ditert-butylphenyl)-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(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene (PubChem CID 169289656) has the molecular formula C70H60N2S2 and a molecular weight of 993.40 g/mol. Its IUPAC name is 21,43-bis(3,5-ditert-butylphenyl)-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(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene.

Molecular Properties

• Compound Name: 21,43-bis(3,5-ditert-butylphenyl)-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(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene
• PubChem CID: 169289656
• Molecular Formula: C70H60N2S2
• Molecular Weight: 993.40 g/mol
• Exact Mass: 992.42
• IUPAC Name: 21,43-bis(3,5-ditert-butylphenyl)-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(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene
• SMILES: CC(C)(C)c1cc(-c2cc3c4cc5c(cc4n4c6ccc7sc8ccccc8c7c6c(c2)c34)c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c4c6c(ccc4n5c23)sc2ccccc26)cc(C(C)(C)C)c1
• InChI: InChI=1S/C70H60N2S2/c1-67(2,3)41-25-37(26-42(33-41)68(4,5)6)39-29-49-47-35-56-48(36-55(47)71-53-21-23-59-63(61(53)51(31-39)65(49)71)45-17-13-15-19-57(45)73-59)50-30-40(38-27-43(69(7,8)9)34-44(28-38)70(10,11)12)32-52-62-54(72(56)66(50)52)22-24-60-64(62)46-18-14-16-20-58(46)74-60/h13-36H,1-12H3
• InChIKey: NDSHVBHGGVVPEB-UHFFFAOYSA-N
• XLogP: 21.25
• TPSA: 8.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.40
LogP ≤ 5	21.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 21,43-bis(3,5-ditert-butylphenyl)-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(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene?

The IUPAC name of 21,43-bis(3,5-ditert-butylphenyl)-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(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene (CID 169289656) is 21,43-bis(3,5-ditert-butylphenyl)-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(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene.

What is the SMILES notation for 21,43-bis(3,5-ditert-butylphenyl)-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(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene?

The canonical SMILES for 21,43-bis(3,5-ditert-butylphenyl)-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(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene is CC(C)(C)c1cc(-c2cc3c4cc5c(cc4n4c6ccc7sc8ccccc8c7c6c(c2)c34)c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c4c6c(ccc4n5c23)sc2ccccc26)cc(C(C)(C)C)c1.

What is the InChIKey of 21,43-bis(3,5-ditert-butylphenyl)-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(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene?

The InChIKey is NDSHVBHGGVVPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H60N2S2/c1-67(2,3)41-25-37(26-42(33-41)68(4,5)6)39-29-49-47-35-56-48(36-55(47)71-53-21-23-59-63(61(53)51(31-39)65(49)71)45-17-13-15-19-57(45)73-59)50-30-40(38-27-43(69(7,8)9)34-44(28-38)70(10,11)12)32-52-62-54(72(56)66(50)52)22-24-60-64(62)46-18-14-16-20-58(46)74-60/h13-36H,1-12H3.

What are the key properties of 21,43-bis(3,5-ditert-butylphenyl)-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(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene?

21,43-bis(3,5-ditert-butylphenyl)-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(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene has a molecular weight of 993.40 g/mol, XLogP of 21.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21,43-bis(3,5-ditert-butylphenyl)-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(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene is sourced from PubChem (CID 169289656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).