11,34-dihexoxy-49,50,53,58,61,64-hexazatridecacyclo[39.5.3.318,24.25,8.214,17.228,31.237,40.14,47.19,13.132,36.044,48.127,56.021,57]tetrahexaconta-1(47),2,4(50),5(63),6,8(62),9,11,13(61),14(60),15,17(59),18(58),19,21(57),22,24(56),25,27(64),28,30,32(53),33,35,37,39,41(49),42,44(48),45,51,54-dotriacontaene

C70H58N6O2 — CID 101466175

About 11,34-dihexoxy-49,50,53,58,61,64-hexazatridecacyclo[39.5.3.318,24.25,8.214,17.228,31.237,40.14,47.19,13.132,36.044,48.127,56.021,57]tetrahexaconta-1(47),2,4(50),5(63),6,8(62),9,11,13(61),14(60),15,17(59),18(58),19,21(57),22,24(56),25,27(64),28,30,32(53),33,35,37,39,41(49),42,44(48),45,51,54-dotriacontaene

11,34-dihexoxy-49,50,53,58,61,64-hexazatridecacyclo[39.5.3.318,24.25,8.214,17.228,31.237,40.14,47.19,13.132,36.044,48.127,56.021,57]tetrahexaconta-1(47),2,4(50),5(63),6,8(62),9,11,13(61),14(60),15,17(59),18(58),19,21(57),22,24(56),25,27(64),28,30,32(53),33,35,37,39,41(49),42,44(48),45,51,54-dotriacontaene (PubChem CID 101466175) has the molecular formula C70H58N6O2 and a molecular weight of 1015.27 g/mol. Its IUPAC name is 11,34-dihexoxy-49,50,53,58,61,64-hexazatridecacyclo[39.5.3.318,24.25,8.214,17.228,31.237,40.14,47.19,13.132,36.044,48.127,56.021,57]tetrahexaconta-1(47),2,4(50),5(63),6,8(62),9,11,13(61),14(60),15,17(59),18(58),19,21(57),22,24(56),25,27(64),28,30,32(53),33,35,37,39,41(49),42,44(48),45,51,54-dotriacontaene.

Molecular Properties

• Compound Name: 11,34-dihexoxy-49,50,53,58,61,64-hexazatridecacyclo[39.5.3.318,24.25,8.214,17.228,31.237,40.14,47.19,13.132,36.044,48.127,56.021,57]tetrahexaconta-1(47),2,4(50),5(63),6,8(62),9,11,13(61),14(60),15,17(59),18(58),19,21(57),22,24(56),25,27(64),28,30,32(53),33,35,37,39,41(49),42,44(48),45,51,54-dotriacontaene
• PubChem CID: 101466175
• Molecular Formula: C70H58N6O2
• Molecular Weight: 1015.27 g/mol
• Exact Mass: 1014.46
• IUPAC Name: 11,34-dihexoxy-49,50,53,58,61,64-hexazatridecacyclo[39.5.3.318,24.25,8.214,17.228,31.237,40.14,47.19,13.132,36.044,48.127,56.021,57]tetrahexaconta-1(47),2,4(50),5(63),6,8(62),9,11,13(61),14(60),15,17(59),18(58),19,21(57),22,24(56),25,27(64),28,30,32(53),33,35,37,39,41(49),42,44(48),45,51,54-dotriacontaene
• SMILES: CCCCCCOc1cc2nc(c1)c1ccc(cc1)c1ccc3ccc4ccc(nc4c3n1)c1ccc(cc1)c1cc(OCCCCCC)cc(n1)c1ccc(cc1)c1ccc3ccc4ccc(nc4c3n1)c1ccc2cc1
• InChI: InChI=1S/C70H58N6O2/c1-3-5-7-9-39-77-57-41-63-49-19-11-45(12-20-49)59-35-31-53-27-29-55-33-37-61(75-69(55)67(53)73-59)47-15-23-51(24-16-47)65-43-58(78-40-10-8-6-4-2)44-66(72-65)52-25-17-48(18-26-52)62-38-34-56-30-28-54-32-36-60(74-68(54)70(56)76-62)46-13-21-50(22-14-46)64(42-57)71-63/h11-38,41-44H,3-10,39-40H2,1-2H3
• InChIKey: KGCHBICZAPIJNY-UHFFFAOYSA-N
• XLogP: 18.62
• TPSA: 95.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.27
LogP ≤ 5	18.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11,34-dihexoxy-49,50,53,58,61,64-hexazatridecacyclo[39.5.3.318,24.25,8.214,17.228,31.237,40.14,47.19,13.132,36.044,48.127,56.021,57]tetrahexaconta-1(47),2,4(50),5(63),6,8(62),9,11,13(61),14(60),15,17(59),18(58),19,21(57),22,24(56),25,27(64),28,30,32(53),33,35,37,39,41(49),42,44(48),45,51,54-dotriacontaene?

The IUPAC name of 11,34-dihexoxy-49,50,53,58,61,64-hexazatridecacyclo[39.5.3.318,24.25,8.214,17.228,31.237,40.14,47.19,13.132,36.044,48.127,56.021,57]tetrahexaconta-1(47),2,4(50),5(63),6,8(62),9,11,13(61),14(60),15,17(59),18(58),19,21(57),22,24(56),25,27(64),28,30,32(53),33,35,37,39,41(49),42,44(48),45,51,54-dotriacontaene (CID 101466175) is 11,34-dihexoxy-49,50,53,58,61,64-hexazatridecacyclo[39.5.3.318,24.25,8.214,17.228,31.237,40.14,47.19,13.132,36.044,48.127,56.021,57]tetrahexaconta-1(47),2,4(50),5(63),6,8(62),9,11,13(61),14(60),15,17(59),18(58),19,21(57),22,24(56),25,27(64),28,30,32(53),33,35,37,39,41(49),42,44(48),45,51,54-dotriacontaene.

What is the SMILES notation for 11,34-dihexoxy-49,50,53,58,61,64-hexazatridecacyclo[39.5.3.318,24.25,8.214,17.228,31.237,40.14,47.19,13.132,36.044,48.127,56.021,57]tetrahexaconta-1(47),2,4(50),5(63),6,8(62),9,11,13(61),14(60),15,17(59),18(58),19,21(57),22,24(56),25,27(64),28,30,32(53),33,35,37,39,41(49),42,44(48),45,51,54-dotriacontaene?

The canonical SMILES for 11,34-dihexoxy-49,50,53,58,61,64-hexazatridecacyclo[39.5.3.318,24.25,8.214,17.228,31.237,40.14,47.19,13.132,36.044,48.127,56.021,57]tetrahexaconta-1(47),2,4(50),5(63),6,8(62),9,11,13(61),14(60),15,17(59),18(58),19,21(57),22,24(56),25,27(64),28,30,32(53),33,35,37,39,41(49),42,44(48),45,51,54-dotriacontaene is CCCCCCOc1cc2nc(c1)c1ccc(cc1)c1ccc3ccc4ccc(nc4c3n1)c1ccc(cc1)c1cc(OCCCCCC)cc(n1)c1ccc(cc1)c1ccc3ccc4ccc(nc4c3n1)c1ccc2cc1.

What is the InChIKey of 11,34-dihexoxy-49,50,53,58,61,64-hexazatridecacyclo[39.5.3.318,24.25,8.214,17.228,31.237,40.14,47.19,13.132,36.044,48.127,56.021,57]tetrahexaconta-1(47),2,4(50),5(63),6,8(62),9,11,13(61),14(60),15,17(59),18(58),19,21(57),22,24(56),25,27(64),28,30,32(53),33,35,37,39,41(49),42,44(48),45,51,54-dotriacontaene?

The InChIKey is KGCHBICZAPIJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H58N6O2/c1-3-5-7-9-39-77-57-41-63-49-19-11-45(12-20-49)59-35-31-53-27-29-55-33-37-61(75-69(55)67(53)73-59)47-15-23-51(24-16-47)65-43-58(78-40-10-8-6-4-2)44-66(72-65)52-25-17-48(18-26-52)62-38-34-56-30-28-54-32-36-60(74-68(54)70(56)76-62)46-13-21-50(22-14-46)64(42-57)71-63/h11-38,41-44H,3-10,39-40H2,1-2H3.

What are the key properties of 11,34-dihexoxy-49,50,53,58,61,64-hexazatridecacyclo[39.5.3.318,24.25,8.214,17.228,31.237,40.14,47.19,13.132,36.044,48.127,56.021,57]tetrahexaconta-1(47),2,4(50),5(63),6,8(62),9,11,13(61),14(60),15,17(59),18(58),19,21(57),22,24(56),25,27(64),28,30,32(53),33,35,37,39,41(49),42,44(48),45,51,54-dotriacontaene?

11,34-dihexoxy-49,50,53,58,61,64-hexazatridecacyclo[39.5.3.318,24.25,8.214,17.228,31.237,40.14,47.19,13.132,36.044,48.127,56.021,57]tetrahexaconta-1(47),2,4(50),5(63),6,8(62),9,11,13(61),14(60),15,17(59),18(58),19,21(57),22,24(56),25,27(64),28,30,32(53),33,35,37,39,41(49),42,44(48),45,51,54-dotriacontaene has a molecular weight of 1015.27 g/mol, XLogP of 18.62, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11,34-dihexoxy-49,50,53,58,61,64-hexazatridecacyclo[39.5.3.318,24.25,8.214,17.228,31.237,40.14,47.19,13.132,36.044,48.127,56.021,57]tetrahexaconta-1(47),2,4(50),5(63),6,8(62),9,11,13(61),14(60),15,17(59),18(58),19,21(57),22,24(56),25,27(64),28,30,32(53),33,35,37,39,41(49),42,44(48),45,51,54-dotriacontaene is sourced from PubChem (CID 101466175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).