6,7,15,16,29,30-hexabutoxy-22,22,23,23-tetramethyl-2,11,20,25,33,34,35,36-octazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,9,11,13,15,17,19(35),20,24,26(33),27,29,31-hexadecaene

C56H74N8O6 — CID 177409017

About 6,7,15,16,29,30-hexabutoxy-22,22,23,23-tetramethyl-2,11,20,25,33,34,35,36-octazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,9,11,13,15,17,19(35),20,24,26(33),27,29,31-hexadecaene

6,7,15,16,29,30-hexabutoxy-22,22,23,23-tetramethyl-2,11,20,25,33,34,35,36-octazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,9,11,13,15,17,19(35),20,24,26(33),27,29,31-hexadecaene (PubChem CID 177409017) has the molecular formula C56H74N8O6 and a molecular weight of 955.26 g/mol. Its IUPAC name is 6,7,15,16,29,30-hexabutoxy-22,22,23,23-tetramethyl-2,11,20,25,33,34,35,36-octazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,9,11,13,15,17,19(35),20,24,26(33),27,29,31-hexadecaene.

Molecular Properties

• Compound Name: 6,7,15,16,29,30-hexabutoxy-22,22,23,23-tetramethyl-2,11,20,25,33,34,35,36-octazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,9,11,13,15,17,19(35),20,24,26(33),27,29,31-hexadecaene
• PubChem CID: 177409017
• Molecular Formula: C56H74N8O6
• Molecular Weight: 955.26 g/mol
• Exact Mass: 954.57
• IUPAC Name: 6,7,15,16,29,30-hexabutoxy-22,22,23,23-tetramethyl-2,11,20,25,33,34,35,36-octazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,9,11,13,15,17,19(35),20,24,26(33),27,29,31-hexadecaene
• SMILES: CCCCOc1cc2c(cc1OCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(OCCCC)c(OCCCC)cc41)-c1cc(OCCCC)c(OCCCC)cc1-3)C(C)(C)C2(C)C
• InChI: InChI=1S/C56H74N8O6/c1-11-17-23-65-41-29-35-36(30-42(41)66-24-18-12-2)48-57-47(35)58-49-37-31-43(67-25-19-13-3)45(69-27-21-15-5)33-39(37)51(60-49)62-53-55(7,8)56(9,10)54(64-53)63-52-40-34-46(70-28-22-16-6)44(68-26-20-14-4)32-38(40)50(59-48)61-52/h29-34H,11-28H2,1-10H3,(H2,57,58,59,60,61,62,63,64)
• InChIKey: IQVLYMXEZDKKQV-UHFFFAOYSA-N
• XLogP: 13.77
• TPSA: 164.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.26
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,7,15,16,29,30-hexabutoxy-22,22,23,23-tetramethyl-2,11,20,25,33,34,35,36-octazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,9,11,13,15,17,19(35),20,24,26(33),27,29,31-hexadecaene?

The IUPAC name of 6,7,15,16,29,30-hexabutoxy-22,22,23,23-tetramethyl-2,11,20,25,33,34,35,36-octazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,9,11,13,15,17,19(35),20,24,26(33),27,29,31-hexadecaene (CID 177409017) is 6,7,15,16,29,30-hexabutoxy-22,22,23,23-tetramethyl-2,11,20,25,33,34,35,36-octazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,9,11,13,15,17,19(35),20,24,26(33),27,29,31-hexadecaene.

What is the SMILES notation for 6,7,15,16,29,30-hexabutoxy-22,22,23,23-tetramethyl-2,11,20,25,33,34,35,36-octazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,9,11,13,15,17,19(35),20,24,26(33),27,29,31-hexadecaene?

The canonical SMILES for 6,7,15,16,29,30-hexabutoxy-22,22,23,23-tetramethyl-2,11,20,25,33,34,35,36-octazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,9,11,13,15,17,19(35),20,24,26(33),27,29,31-hexadecaene is CCCCOc1cc2c(cc1OCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(OCCCC)c(OCCCC)cc41)-c1cc(OCCCC)c(OCCCC)cc1-3)C(C)(C)C2(C)C.

What is the InChIKey of 6,7,15,16,29,30-hexabutoxy-22,22,23,23-tetramethyl-2,11,20,25,33,34,35,36-octazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,9,11,13,15,17,19(35),20,24,26(33),27,29,31-hexadecaene?

The InChIKey is IQVLYMXEZDKKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H74N8O6/c1-11-17-23-65-41-29-35-36(30-42(41)66-24-18-12-2)48-57-47(35)58-49-37-31-43(67-25-19-13-3)45(69-27-21-15-5)33-39(37)51(60-49)62-53-55(7,8)56(9,10)54(64-53)63-52-40-34-46(70-28-22-16-6)44(68-26-20-14-4)32-38(40)50(59-48)61-52/h29-34H,11-28H2,1-10H3,(H2,57,58,59,60,61,62,63,64).

What are the key properties of 6,7,15,16,29,30-hexabutoxy-22,22,23,23-tetramethyl-2,11,20,25,33,34,35,36-octazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,9,11,13,15,17,19(35),20,24,26(33),27,29,31-hexadecaene?

6,7,15,16,29,30-hexabutoxy-22,22,23,23-tetramethyl-2,11,20,25,33,34,35,36-octazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,9,11,13,15,17,19(35),20,24,26(33),27,29,31-hexadecaene has a molecular weight of 955.26 g/mol, XLogP of 13.77, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7,15,16,29,30-hexabutoxy-22,22,23,23-tetramethyl-2,11,20,25,33,34,35,36-octazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,9,11,13,15,17,19(35),20,24,26(33),27,29,31-hexadecaene is sourced from PubChem (CID 177409017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).