22,44-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(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

C70H60N2S2 — CID 169289766

About 22,44-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(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(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(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 169289766) has the molecular formula C70H60N2S2 and a molecular weight of 993.40 g/mol. Its IUPAC name is 22,44-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(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(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(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: 169289766
• Molecular Formula: C70H60N2S2
• Molecular Weight: 993.40 g/mol
• Exact Mass: 992.42
• IUPAC Name: 22,44-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(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: CC(C)(C)c1cc(-c2ccc3c4c5c(ccc4n4c6cc7c8c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)ccc9c%10c%11c(ccc%10n(c7cc6c2c34)c98)sc2ccccc2%11)sc2ccccc25)cc(C(C)(C)C)c1
• InChI: InChI=1S/C70H60N2S2/c1-67(2,3)39-29-37(30-40(33-39)68(4,5)6)43-21-23-47-61-51(25-27-57-63(61)45-17-13-15-19-55(45)73-57)71-53-36-50-54(35-49(53)59(43)65(47)71)72-52-26-28-58-64(46-18-14-16-20-56(46)74-58)62(52)48-24-22-44(60(50)66(48)72)38-31-41(69(7,8)9)34-42(32-38)70(10,11)12/h13-36H,1-12H3
• InChIKey: ZHYMXIJLFWULSU-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 22,44-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(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(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(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 169289766) is 22,44-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(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(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(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(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(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 CC(C)(C)c1cc(-c2ccc3c4c5c(ccc4n4c6cc7c8c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)ccc9c%10c%11c(ccc%10n(c7cc6c2c34)c98)sc2ccccc2%11)sc2ccccc25)cc(C(C)(C)C)c1.

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

What are the key properties of 22,44-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(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(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(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 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 22,44-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(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 169289766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).