3,25-dideuterio-8,30-bis(3,5-ditert-butylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene

C70H60N2S2 — CID 169289661

About 3,25-dideuterio-8,30-bis(3,5-ditert-butylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene

3,25-dideuterio-8,30-bis(3,5-ditert-butylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene (PubChem CID 169289661) has the molecular formula C70H60N2S2 and a molecular weight of 995.41 g/mol. Its IUPAC name is 3,25-dideuterio-8,30-bis(3,5-ditert-butylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene.

Molecular Properties

• Compound Name: 3,25-dideuterio-8,30-bis(3,5-ditert-butylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene
• PubChem CID: 169289661
• Molecular Formula: C70H60N2S2
• Molecular Weight: 995.41 g/mol
• Exact Mass: 994.43
• IUPAC Name: 3,25-dideuterio-8,30-bis(3,5-ditert-butylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene
• SMILES: [2H]c1c2c3cc4c5ccccc5sc4c4c5ccc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc5n(c2c([2H])c2c5cc6c7ccccc7sc6c6c7ccc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc7n(c12)c56)c34
• InChI: InChI=1S/C70H60N2S2/c1-67(2,3)41-25-39(26-42(31-41)68(4,5)6)37-21-23-47-55(29-37)71-57-35-50-52-34-54-46-18-14-16-20-60(46)74-66(54)62-48-24-22-38(40-27-43(69(7,8)9)32-44(28-40)70(10,11)12)30-56(48)72(64(52)62)58(50)36-49(57)51-33-53-45-17-13-15-19-59(45)73-65(53)61(47)63(51)71/h13-36H,1-12H3/i35D,36D
• InChIKey: LTUWPORKJTURPM-ONZNSWTOSA-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	995.41
LogP ≤ 5	21.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,25-dideuterio-8,30-bis(3,5-ditert-butylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene?

The IUPAC name of 3,25-dideuterio-8,30-bis(3,5-ditert-butylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene (CID 169289661) is 3,25-dideuterio-8,30-bis(3,5-ditert-butylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene.

What is the SMILES notation for 3,25-dideuterio-8,30-bis(3,5-ditert-butylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene?

The canonical SMILES for 3,25-dideuterio-8,30-bis(3,5-ditert-butylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene is [2H]c1c2c3cc4c5ccccc5sc4c4c5ccc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc5n(c2c([2H])c2c5cc6c7ccccc7sc6c6c7ccc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc7n(c12)c56)c34.

What is the InChIKey of 3,25-dideuterio-8,30-bis(3,5-ditert-butylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene?

The InChIKey is LTUWPORKJTURPM-ONZNSWTOSA-N. The full InChI is InChI=1S/C70H60N2S2/c1-67(2,3)41-25-39(26-42(31-41)68(4,5)6)37-21-23-47-55(29-37)71-57-35-50-52-34-54-46-18-14-16-20-60(46)74-66(54)62-48-24-22-38(40-27-43(69(7,8)9)32-44(28-40)70(10,11)12)30-56(48)72(64(52)62)58(50)36-49(57)51-33-53-45-17-13-15-19-59(45)73-65(53)61(47)63(51)71/h13-36H,1-12H3/i35D,36D.

What are the key properties of 3,25-dideuterio-8,30-bis(3,5-ditert-butylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene?

3,25-dideuterio-8,30-bis(3,5-ditert-butylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene has a molecular weight of 995.41 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 3,25-dideuterio-8,30-bis(3,5-ditert-butylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene is sourced from PubChem (CID 169289661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).