8,13,22-tris(3,5-ditert-butylphenyl)-32-thia-1,4-diazadecacyclo[18.13.1.14,11.02,19.03,16.05,10.024,34.025,33.026,31.015,35]pentatriaconta-2(19),3(16),5(10),6,8,11,13,15(35),17,20(34),21,23,25(33),26,28,30-hexadecaene

C74H76N2S — CID 177285927

About 8,13,22-tris(3,5-ditert-butylphenyl)-32-thia-1,4-diazadecacyclo[18.13.1.14,11.02,19.03,16.05,10.024,34.025,33.026,31.015,35]pentatriaconta-2(19),3(16),5(10),6,8,11,13,15(35),17,20(34),21,23,25(33),26,28,30-hexadecaene

8,13,22-tris(3,5-ditert-butylphenyl)-32-thia-1,4-diazadecacyclo[18.13.1.14,11.02,19.03,16.05,10.024,34.025,33.026,31.015,35]pentatriaconta-2(19),3(16),5(10),6,8,11,13,15(35),17,20(34),21,23,25(33),26,28,30-hexadecaene (PubChem CID 177285927) has the molecular formula C74H76N2S and a molecular weight of 1025.50 g/mol. Its IUPAC name is 8,13,22-tris(3,5-ditert-butylphenyl)-32-thia-1,4-diazadecacyclo[18.13.1.14,11.02,19.03,16.05,10.024,34.025,33.026,31.015,35]pentatriaconta-2(19),3(16),5(10),6,8,11,13,15(35),17,20(34),21,23,25(33),26,28,30-hexadecaene.

Molecular Properties

• Compound Name: 8,13,22-tris(3,5-ditert-butylphenyl)-32-thia-1,4-diazadecacyclo[18.13.1.14,11.02,19.03,16.05,10.024,34.025,33.026,31.015,35]pentatriaconta-2(19),3(16),5(10),6,8,11,13,15(35),17,20(34),21,23,25(33),26,28,30-hexadecaene
• PubChem CID: 177285927
• Molecular Formula: C74H76N2S
• Molecular Weight: 1025.50 g/mol
• Exact Mass: 1024.57
• IUPAC Name: 8,13,22-tris(3,5-ditert-butylphenyl)-32-thia-1,4-diazadecacyclo[18.13.1.14,11.02,19.03,16.05,10.024,34.025,33.026,31.015,35]pentatriaconta-2(19),3(16),5(10),6,8,11,13,15(35),17,20(34),21,23,25(33),26,28,30-hexadecaene
• SMILES: CC(C)(C)c1cc(-c2ccc3c(c2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c5ccc6c7cc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc8c9c%10ccccc%10sc9n(c78)c6c5n3c24)cc(C(C)(C)C)c1
• InChI: InChI=1S/C74H76N2S/c1-69(2,3)47-27-42(28-48(38-47)70(4,5)6)41-23-26-61-56(33-41)59-36-45(43-29-49(71(7,8)9)39-50(30-43)72(10,11)12)34-57-53-24-25-54-58-35-46(44-31-51(73(13,14)15)40-52(32-44)74(16,17)18)37-60-63-55-21-19-20-22-62(55)77-68(63)76(65(58)60)67(54)66(53)75(61)64(57)59/h19-40H,1-18H3
• InChIKey: DIDQCYIBCOOTKS-UHFFFAOYSA-N
• XLogP: 21.99
• TPSA: 8.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.50
LogP ≤ 5	21.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8,13,22-tris(3,5-ditert-butylphenyl)-32-thia-1,4-diazadecacyclo[18.13.1.14,11.02,19.03,16.05,10.024,34.025,33.026,31.015,35]pentatriaconta-2(19),3(16),5(10),6,8,11,13,15(35),17,20(34),21,23,25(33),26,28,30-hexadecaene?

The IUPAC name of 8,13,22-tris(3,5-ditert-butylphenyl)-32-thia-1,4-diazadecacyclo[18.13.1.14,11.02,19.03,16.05,10.024,34.025,33.026,31.015,35]pentatriaconta-2(19),3(16),5(10),6,8,11,13,15(35),17,20(34),21,23,25(33),26,28,30-hexadecaene (CID 177285927) is 8,13,22-tris(3,5-ditert-butylphenyl)-32-thia-1,4-diazadecacyclo[18.13.1.14,11.02,19.03,16.05,10.024,34.025,33.026,31.015,35]pentatriaconta-2(19),3(16),5(10),6,8,11,13,15(35),17,20(34),21,23,25(33),26,28,30-hexadecaene.

What is the SMILES notation for 8,13,22-tris(3,5-ditert-butylphenyl)-32-thia-1,4-diazadecacyclo[18.13.1.14,11.02,19.03,16.05,10.024,34.025,33.026,31.015,35]pentatriaconta-2(19),3(16),5(10),6,8,11,13,15(35),17,20(34),21,23,25(33),26,28,30-hexadecaene?

The canonical SMILES for 8,13,22-tris(3,5-ditert-butylphenyl)-32-thia-1,4-diazadecacyclo[18.13.1.14,11.02,19.03,16.05,10.024,34.025,33.026,31.015,35]pentatriaconta-2(19),3(16),5(10),6,8,11,13,15(35),17,20(34),21,23,25(33),26,28,30-hexadecaene is CC(C)(C)c1cc(-c2ccc3c(c2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c5ccc6c7cc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc8c9c%10ccccc%10sc9n(c78)c6c5n3c24)cc(C(C)(C)C)c1.

What is the InChIKey of 8,13,22-tris(3,5-ditert-butylphenyl)-32-thia-1,4-diazadecacyclo[18.13.1.14,11.02,19.03,16.05,10.024,34.025,33.026,31.015,35]pentatriaconta-2(19),3(16),5(10),6,8,11,13,15(35),17,20(34),21,23,25(33),26,28,30-hexadecaene?

The InChIKey is DIDQCYIBCOOTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H76N2S/c1-69(2,3)47-27-42(28-48(38-47)70(4,5)6)41-23-26-61-56(33-41)59-36-45(43-29-49(71(7,8)9)39-50(30-43)72(10,11)12)34-57-53-24-25-54-58-35-46(44-31-51(73(13,14)15)40-52(32-44)74(16,17)18)37-60-63-55-21-19-20-22-62(55)77-68(63)76(65(58)60)67(54)66(53)75(61)64(57)59/h19-40H,1-18H3.

What are the key properties of 8,13,22-tris(3,5-ditert-butylphenyl)-32-thia-1,4-diazadecacyclo[18.13.1.14,11.02,19.03,16.05,10.024,34.025,33.026,31.015,35]pentatriaconta-2(19),3(16),5(10),6,8,11,13,15(35),17,20(34),21,23,25(33),26,28,30-hexadecaene?

8,13,22-tris(3,5-ditert-butylphenyl)-32-thia-1,4-diazadecacyclo[18.13.1.14,11.02,19.03,16.05,10.024,34.025,33.026,31.015,35]pentatriaconta-2(19),3(16),5(10),6,8,11,13,15(35),17,20(34),21,23,25(33),26,28,30-hexadecaene has a molecular weight of 1025.50 g/mol, XLogP of 21.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,13,22-tris(3,5-ditert-butylphenyl)-32-thia-1,4-diazadecacyclo[18.13.1.14,11.02,19.03,16.05,10.024,34.025,33.026,31.015,35]pentatriaconta-2(19),3(16),5(10),6,8,11,13,15(35),17,20(34),21,23,25(33),26,28,30-hexadecaene is sourced from PubChem (CID 177285927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).