9,18,30,39-tetrabutyl-13,14,34,35-tetraethyl-8,19,29,40-tetramethyl-43,44,45,46,47,48,49,50-octazaundecacyclo[24.16.1.15,22.17,10.112,15.117,20.128,31.133,36.138,41.02,25.04,23]pentaconta-1(42),2(25),3,5,7(50),8,10,12,14,16,18,20(48),21,23,26,28(46),29,31,33,35,37,39,41(44)-tricosaene

C70H82N8 — CID 136732062

About 9,18,30,39-tetrabutyl-13,14,34,35-tetraethyl-8,19,29,40-tetramethyl-43,44,45,46,47,48,49,50-octazaundecacyclo[24.16.1.15,22.17,10.112,15.117,20.128,31.133,36.138,41.02,25.04,23]pentaconta-1(42),2(25),3,5,7(50),8,10,12,14,16,18,20(48),21,23,26,28(46),29,31,33,35,37,39,41(44)-tricosaene

9,18,30,39-tetrabutyl-13,14,34,35-tetraethyl-8,19,29,40-tetramethyl-43,44,45,46,47,48,49,50-octazaundecacyclo[24.16.1.15,22.17,10.112,15.117,20.128,31.133,36.138,41.02,25.04,23]pentaconta-1(42),2(25),3,5,7(50),8,10,12,14,16,18,20(48),21,23,26,28(46),29,31,33,35,37,39,41(44)-tricosaene (PubChem CID 136732062) has the molecular formula C70H82N8 and a molecular weight of 1035.48 g/mol. Its IUPAC name is 9,18,30,39-tetrabutyl-13,14,34,35-tetraethyl-8,19,29,40-tetramethyl-43,44,45,46,47,48,49,50-octazaundecacyclo[24.16.1.15,22.17,10.112,15.117,20.128,31.133,36.138,41.02,25.04,23]pentaconta-1(42),2(25),3,5,7(50),8,10,12,14,16,18,20(48),21,23,26,28(46),29,31,33,35,37,39,41(44)-tricosaene.

Molecular Properties

• Compound Name: 9,18,30,39-tetrabutyl-13,14,34,35-tetraethyl-8,19,29,40-tetramethyl-43,44,45,46,47,48,49,50-octazaundecacyclo[24.16.1.15,22.17,10.112,15.117,20.128,31.133,36.138,41.02,25.04,23]pentaconta-1(42),2(25),3,5,7(50),8,10,12,14,16,18,20(48),21,23,26,28(46),29,31,33,35,37,39,41(44)-tricosaene
• PubChem CID: 136732062
• Molecular Formula: C70H82N8
• Molecular Weight: 1035.48 g/mol
• Exact Mass: 1034.67
• IUPAC Name: 9,18,30,39-tetrabutyl-13,14,34,35-tetraethyl-8,19,29,40-tetramethyl-43,44,45,46,47,48,49,50-octazaundecacyclo[24.16.1.15,22.17,10.112,15.117,20.128,31.133,36.138,41.02,25.04,23]pentaconta-1(42),2(25),3,5,7(50),8,10,12,14,16,18,20(48),21,23,26,28(46),29,31,33,35,37,39,41(44)-tricosaene
• SMILES: CCCCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC)c5CC)C(CCCC)=C4C)c1cc2c4cc5nc(cc6[nH]c(cc7nc(cc([nH]4)c2cc31)C(C)=C7CCCC)c(CC)c6CC)C(CCCC)=C5C
• InChI: InChI=1S/C70H82N8/c1-13-21-25-47-39(9)55-31-67-51-29-53-54(30-52(51)68(77-67)32-56-40(10)48(26-22-14-2)64(72-56)36-60-44(18-6)43(17-5)59(75-60)35-63(47)71-55)70-34-58-42(12)50(28-24-16-4)66(74-58)38-62-46(20-8)45(19-7)61(76-62)37-65-49(27-23-15-3)41(11)57(73-65)33-69(53)78-70/h29-38,75-78H,13-28H2,1-12H3/b55-31-,56-32-,57-33+,58-34+,59-35-,60-36-,61-37+,62-38+,63-35-,64-36-,65-37-,66-38-,67-31-,68-32-,69-33+,70-34+
• InChIKey: ZYZOETRZNLKOQR-PTTTYMRZSA-N
• XLogP: 19.98
• TPSA: 114.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.48
LogP ≤ 5	19.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9,18,30,39-tetrabutyl-13,14,34,35-tetraethyl-8,19,29,40-tetramethyl-43,44,45,46,47,48,49,50-octazaundecacyclo[24.16.1.15,22.17,10.112,15.117,20.128,31.133,36.138,41.02,25.04,23]pentaconta-1(42),2(25),3,5,7(50),8,10,12,14,16,18,20(48),21,23,26,28(46),29,31,33,35,37,39,41(44)-tricosaene?

The IUPAC name of 9,18,30,39-tetrabutyl-13,14,34,35-tetraethyl-8,19,29,40-tetramethyl-43,44,45,46,47,48,49,50-octazaundecacyclo[24.16.1.15,22.17,10.112,15.117,20.128,31.133,36.138,41.02,25.04,23]pentaconta-1(42),2(25),3,5,7(50),8,10,12,14,16,18,20(48),21,23,26,28(46),29,31,33,35,37,39,41(44)-tricosaene (CID 136732062) is 9,18,30,39-tetrabutyl-13,14,34,35-tetraethyl-8,19,29,40-tetramethyl-43,44,45,46,47,48,49,50-octazaundecacyclo[24.16.1.15,22.17,10.112,15.117,20.128,31.133,36.138,41.02,25.04,23]pentaconta-1(42),2(25),3,5,7(50),8,10,12,14,16,18,20(48),21,23,26,28(46),29,31,33,35,37,39,41(44)-tricosaene.

What is the SMILES notation for 9,18,30,39-tetrabutyl-13,14,34,35-tetraethyl-8,19,29,40-tetramethyl-43,44,45,46,47,48,49,50-octazaundecacyclo[24.16.1.15,22.17,10.112,15.117,20.128,31.133,36.138,41.02,25.04,23]pentaconta-1(42),2(25),3,5,7(50),8,10,12,14,16,18,20(48),21,23,26,28(46),29,31,33,35,37,39,41(44)-tricosaene?

The canonical SMILES for 9,18,30,39-tetrabutyl-13,14,34,35-tetraethyl-8,19,29,40-tetramethyl-43,44,45,46,47,48,49,50-octazaundecacyclo[24.16.1.15,22.17,10.112,15.117,20.128,31.133,36.138,41.02,25.04,23]pentaconta-1(42),2(25),3,5,7(50),8,10,12,14,16,18,20(48),21,23,26,28(46),29,31,33,35,37,39,41(44)-tricosaene is CCCCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC)c5CC)C(CCCC)=C4C)c1cc2c4cc5nc(cc6[nH]c(cc7nc(cc([nH]4)c2cc31)C(C)=C7CCCC)c(CC)c6CC)C(CCCC)=C5C.

What is the InChIKey of 9,18,30,39-tetrabutyl-13,14,34,35-tetraethyl-8,19,29,40-tetramethyl-43,44,45,46,47,48,49,50-octazaundecacyclo[24.16.1.15,22.17,10.112,15.117,20.128,31.133,36.138,41.02,25.04,23]pentaconta-1(42),2(25),3,5,7(50),8,10,12,14,16,18,20(48),21,23,26,28(46),29,31,33,35,37,39,41(44)-tricosaene?

The InChIKey is ZYZOETRZNLKOQR-PTTTYMRZSA-N. The full InChI is InChI=1S/C70H82N8/c1-13-21-25-47-39(9)55-31-67-51-29-53-54(30-52(51)68(77-67)32-56-40(10)48(26-22-14-2)64(72-56)36-60-44(18-6)43(17-5)59(75-60)35-63(47)71-55)70-34-58-42(12)50(28-24-16-4)66(74-58)38-62-46(20-8)45(19-7)61(76-62)37-65-49(27-23-15-3)41(11)57(73-65)33-69(53)78-70/h29-38,75-78H,13-28H2,1-12H3/b55-31-,56-32-,57-33+,58-34+,59-35-,60-36-,61-37+,62-38+,63-35-,64-36-,65-37-,66-38-,67-31-,68-32-,69-33+,70-34+.

What are the key properties of 9,18,30,39-tetrabutyl-13,14,34,35-tetraethyl-8,19,29,40-tetramethyl-43,44,45,46,47,48,49,50-octazaundecacyclo[24.16.1.15,22.17,10.112,15.117,20.128,31.133,36.138,41.02,25.04,23]pentaconta-1(42),2(25),3,5,7(50),8,10,12,14,16,18,20(48),21,23,26,28(46),29,31,33,35,37,39,41(44)-tricosaene?

9,18,30,39-tetrabutyl-13,14,34,35-tetraethyl-8,19,29,40-tetramethyl-43,44,45,46,47,48,49,50-octazaundecacyclo[24.16.1.15,22.17,10.112,15.117,20.128,31.133,36.138,41.02,25.04,23]pentaconta-1(42),2(25),3,5,7(50),8,10,12,14,16,18,20(48),21,23,26,28(46),29,31,33,35,37,39,41(44)-tricosaene has a molecular weight of 1035.48 g/mol, XLogP of 19.98, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,18,30,39-tetrabutyl-13,14,34,35-tetraethyl-8,19,29,40-tetramethyl-43,44,45,46,47,48,49,50-octazaundecacyclo[24.16.1.15,22.17,10.112,15.117,20.128,31.133,36.138,41.02,25.04,23]pentaconta-1(42),2(25),3,5,7(50),8,10,12,14,16,18,20(48),21,23,26,28(46),29,31,33,35,37,39,41(44)-tricosaene is sourced from PubChem (CID 136732062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).