12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene

C68H78N10 — CID 135484204

About 12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene

12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene (PubChem CID 135484204) has the molecular formula C68H78N10 and a molecular weight of 1035.44 g/mol. Its IUPAC name is 12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene.

Molecular Properties

• Compound Name: 12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene
• PubChem CID: 135484204
• Molecular Formula: C68H78N10
• Molecular Weight: 1035.44 g/mol
• Exact Mass: 1034.64
• IUPAC Name: 12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene
• SMILES: CCCC1=C/C2=c3\cc/c([nH]3)=c3\cc(CCC)/c([nH]3)=C\C3=N/C(=c4\[nH]/c(c(CC)c4C)=C/C4=N/C(=c5\cc/c([nH]5)=c5/cc(CCC)/c([nH]5)=C\C5=N/C(=c6\[nH]/c(c(CC)c6C)=C/C1=N2)C(C)=C5CC)C=C4CCC)C(C)=C3CC
• InChI: InChI=1S/C68H78N10/c1-13-21-41-29-61-49-25-26-50(69-49)62-30-42(22-14-2)54(72-62)34-59-47(19-7)39(11)67(77-59)68-40(12)48(20-8)60(78-68)36-56-44(24-16-4)32-64(74-56)52-28-27-51(70-52)63-31-43(23-15-3)55(73-63)35-58-46(18-6)38(10)66(76-58)65-37(9)45(17-5)57(75-65)33-53(41)71-61/h25-36,69-71,74,76-77H,13-24H2,1-12H3/b53-33+,54-34+,55-35+,56-36+,57-33+,58-35+,59-34+,60-36+,61-49-,62-50-,63-51+,64-52+,66-65-,68-67-
• InChIKey: IXSNXCSYLOSNTE-UULICZTKSA-N
• XLogP: 9.27
• TPSA: 144.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.44
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene?

The IUPAC name of 12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene (CID 135484204) is 12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene.

What is the SMILES notation for 12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene?

The canonical SMILES for 12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene is CCCC1=C/C2=c3\cc/c([nH]3)=c3\cc(CCC)/c([nH]3)=C\C3=N/C(=c4\[nH]/c(c(CC)c4C)=C/C4=N/C(=c5\cc/c([nH]5)=c5/cc(CCC)/c([nH]5)=C\C5=N/C(=c6\[nH]/c(c(CC)c6C)=C/C1=N2)C(C)=C5CC)C=C4CCC)C(C)=C3CC.

What is the InChIKey of 12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene?

The InChIKey is IXSNXCSYLOSNTE-UULICZTKSA-N. The full InChI is InChI=1S/C68H78N10/c1-13-21-41-29-61-49-25-26-50(69-49)62-30-42(22-14-2)54(72-62)34-59-47(19-7)39(11)67(77-59)68-40(12)48(20-8)60(78-68)36-56-44(24-16-4)32-64(74-56)52-28-27-51(70-52)63-31-43(23-15-3)55(73-63)35-58-46(18-6)38(10)66(76-58)65-37(9)45(17-5)57(75-65)33-53(41)71-61/h25-36,69-71,74,76-77H,13-24H2,1-12H3/b53-33+,54-34+,55-35+,56-36+,57-33+,58-35+,59-34+,60-36+,61-49-,62-50-,63-51+,64-52+,66-65-,68-67-.

What are the key properties of 12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene?

12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene has a molecular weight of 1035.44 g/mol, XLogP of 9.27, 12 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene is sourced from PubChem (CID 135484204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).