34-tert-butyl-24-dibenzothiophen-4-yl-5,5,9,9,16,16,20,20,27-nonamethyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-24,30-diazadecacyclo[23.14.1.02,23.04,21.06,19.08,17.010,15.029,40.031,39.032,37]tetraconta-2,4(21),6(19),7,10,12,14,17,22,25,27,29(40),31(39),32(37),33,35-hexadecaene

C77H78N2S — CID 168806319

About 34-tert-butyl-24-dibenzothiophen-4-yl-5,5,9,9,16,16,20,20,27-nonamethyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-24,30-diazadecacyclo[23.14.1.02,23.04,21.06,19.08,17.010,15.029,40.031,39.032,37]tetraconta-2,4(21),6(19),7,10,12,14,17,22,25,27,29(40),31(39),32(37),33,35-hexadecaene

34-tert-butyl-24-dibenzothiophen-4-yl-5,5,9,9,16,16,20,20,27-nonamethyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-24,30-diazadecacyclo[23.14.1.02,23.04,21.06,19.08,17.010,15.029,40.031,39.032,37]tetraconta-2,4(21),6(19),7,10,12,14,17,22,25,27,29(40),31(39),32(37),33,35-hexadecaene (PubChem CID 168806319) has the molecular formula C77H78N2S and a molecular weight of 1063.55 g/mol. Its IUPAC name is 34-tert-butyl-24-dibenzothiophen-4-yl-5,5,9,9,16,16,20,20,27-nonamethyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-24,30-diazadecacyclo[23.14.1.02,23.04,21.06,19.08,17.010,15.029,40.031,39.032,37]tetraconta-2,4(21),6(19),7,10,12,14,17,22,25,27,29(40),31(39),32(37),33,35-hexadecaene.

Molecular Properties

• Compound Name: 34-tert-butyl-24-dibenzothiophen-4-yl-5,5,9,9,16,16,20,20,27-nonamethyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-24,30-diazadecacyclo[23.14.1.02,23.04,21.06,19.08,17.010,15.029,40.031,39.032,37]tetraconta-2,4(21),6(19),7,10,12,14,17,22,25,27,29(40),31(39),32(37),33,35-hexadecaene
• PubChem CID: 168806319
• Molecular Formula: C77H78N2S
• Molecular Weight: 1063.55 g/mol
• Exact Mass: 1062.59
• IUPAC Name: 34-tert-butyl-24-dibenzothiophen-4-yl-5,5,9,9,16,16,20,20,27-nonamethyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-24,30-diazadecacyclo[23.14.1.02,23.04,21.06,19.08,17.010,15.029,40.031,39.032,37]tetraconta-2,4(21),6(19),7,10,12,14,17,22,25,27,29(40),31(39),32(37),33,35-hexadecaene
• SMILES: Cc1cc2c3c(c1)N(c1cccc4c1sc1ccccc14)c1cc4c(cc1C3C1=C(c3cc(C(C)(C)C)ccc3C1)N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)c1cc2c(cc1C4(C)C)C(C)(C)c1ccccc1C2(C)C
• InChI: InChI=1S/C77H78N2S/c1-43-34-64-68-65(35-43)79(62-26-21-23-48-47-22-17-20-27-66(47)80-70(48)62)63-42-61-56(76(13,14)59-40-57-58(41-60(59)77(61,15)16)75(11,12)54-25-19-18-24-53(54)74(57,9)10)39-50(63)67(68)51-36-44-28-29-45(71(2,3)4)37-49(44)69(51)78(64)46-30-31-52-55(38-46)73(7,8)33-32-72(52,5)6/h17-31,34-35,37-42,67H,32-33,36H2,1-16H3
• InChIKey: FJDABTHYQPYQNE-UHFFFAOYSA-N
• XLogP: 20.97
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.55
LogP ≤ 5	20.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 34-tert-butyl-24-dibenzothiophen-4-yl-5,5,9,9,16,16,20,20,27-nonamethyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-24,30-diazadecacyclo[23.14.1.02,23.04,21.06,19.08,17.010,15.029,40.031,39.032,37]tetraconta-2,4(21),6(19),7,10,12,14,17,22,25,27,29(40),31(39),32(37),33,35-hexadecaene?

The IUPAC name of 34-tert-butyl-24-dibenzothiophen-4-yl-5,5,9,9,16,16,20,20,27-nonamethyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-24,30-diazadecacyclo[23.14.1.02,23.04,21.06,19.08,17.010,15.029,40.031,39.032,37]tetraconta-2,4(21),6(19),7,10,12,14,17,22,25,27,29(40),31(39),32(37),33,35-hexadecaene (CID 168806319) is 34-tert-butyl-24-dibenzothiophen-4-yl-5,5,9,9,16,16,20,20,27-nonamethyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-24,30-diazadecacyclo[23.14.1.02,23.04,21.06,19.08,17.010,15.029,40.031,39.032,37]tetraconta-2,4(21),6(19),7,10,12,14,17,22,25,27,29(40),31(39),32(37),33,35-hexadecaene.

What is the SMILES notation for 34-tert-butyl-24-dibenzothiophen-4-yl-5,5,9,9,16,16,20,20,27-nonamethyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-24,30-diazadecacyclo[23.14.1.02,23.04,21.06,19.08,17.010,15.029,40.031,39.032,37]tetraconta-2,4(21),6(19),7,10,12,14,17,22,25,27,29(40),31(39),32(37),33,35-hexadecaene?

The canonical SMILES for 34-tert-butyl-24-dibenzothiophen-4-yl-5,5,9,9,16,16,20,20,27-nonamethyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-24,30-diazadecacyclo[23.14.1.02,23.04,21.06,19.08,17.010,15.029,40.031,39.032,37]tetraconta-2,4(21),6(19),7,10,12,14,17,22,25,27,29(40),31(39),32(37),33,35-hexadecaene is Cc1cc2c3c(c1)N(c1cccc4c1sc1ccccc14)c1cc4c(cc1C3C1=C(c3cc(C(C)(C)C)ccc3C1)N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)c1cc2c(cc1C4(C)C)C(C)(C)c1ccccc1C2(C)C.

What is the InChIKey of 34-tert-butyl-24-dibenzothiophen-4-yl-5,5,9,9,16,16,20,20,27-nonamethyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-24,30-diazadecacyclo[23.14.1.02,23.04,21.06,19.08,17.010,15.029,40.031,39.032,37]tetraconta-2,4(21),6(19),7,10,12,14,17,22,25,27,29(40),31(39),32(37),33,35-hexadecaene?

The InChIKey is FJDABTHYQPYQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H78N2S/c1-43-34-64-68-65(35-43)79(62-26-21-23-48-47-22-17-20-27-66(47)80-70(48)62)63-42-61-56(76(13,14)59-40-57-58(41-60(59)77(61,15)16)75(11,12)54-25-19-18-24-53(54)74(57,9)10)39-50(63)67(68)51-36-44-28-29-45(71(2,3)4)37-49(44)69(51)78(64)46-30-31-52-55(38-46)73(7,8)33-32-72(52,5)6/h17-31,34-35,37-42,67H,32-33,36H2,1-16H3.

What are the key properties of 34-tert-butyl-24-dibenzothiophen-4-yl-5,5,9,9,16,16,20,20,27-nonamethyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-24,30-diazadecacyclo[23.14.1.02,23.04,21.06,19.08,17.010,15.029,40.031,39.032,37]tetraconta-2,4(21),6(19),7,10,12,14,17,22,25,27,29(40),31(39),32(37),33,35-hexadecaene?

34-tert-butyl-24-dibenzothiophen-4-yl-5,5,9,9,16,16,20,20,27-nonamethyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-24,30-diazadecacyclo[23.14.1.02,23.04,21.06,19.08,17.010,15.029,40.031,39.032,37]tetraconta-2,4(21),6(19),7,10,12,14,17,22,25,27,29(40),31(39),32(37),33,35-hexadecaene has a molecular weight of 1063.55 g/mol, XLogP of 20.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 34-tert-butyl-24-dibenzothiophen-4-yl-5,5,9,9,16,16,20,20,27-nonamethyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-24,30-diazadecacyclo[23.14.1.02,23.04,21.06,19.08,17.010,15.029,40.031,39.032,37]tetraconta-2,4(21),6(19),7,10,12,14,17,22,25,27,29(40),31(39),32(37),33,35-hexadecaene is sourced from PubChem (CID 168806319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).