2,9,45-trimethoxy-11,14,40,43,51,54-hexaoxa-24,27,30,64-tetrazadodecacyclo[25.23.16.37,44.16,10.115,19.118,22.132,36.135,39.155,59.158,62.04,49.047,70]hexaheptaconta-1,3,6(76),7,9,15(75),16,18,20,22(74),32(73),33,35,37,39(72),44,46,49,55(68),56,58,60,62(67),69-tetracosaene

C69H72N4O9 — CID 102450039

IUPAC2,9,45-trimethoxy-11,14,40,43,51,54-hexaoxa-24,27,30,64-tetrazadodecacyclo[25.23.16.37,44.16,10.115,19.118,22.132,36.135,39.155,59.158,62.04,49.047,70]hexaheptaconta-1,3,6(76),7,9,15(75),16,18,20,22(74),32(73),33,35,37,39(72),44,46,49,55(68),56,58,60,62(67),69-tetracosaene
SMILESCOc1cc2c3cc1OCCOc1ccc4cc(ccc4c1)CNCCN1CCNCc4ccc5cc(ccc5c4)OCCOc4cc(c(cc4OC)C3)Cc3cc(OC)c(cc3C2)OCCOc2ccc3cc(ccc3c2)CNCC1
InChIInChI=1S/C69H72N4O9/c1-74-64-37-55-31-59-41-68-66(76-3)39-57(59)33-60-42-69-65(75-2)38-56(60)32-58(55)40-67(64)80-25-22-77-61-13-10-49-28-46(4-7-52(49)34-61)43-70-16-19-73(20-17-71-44-47-5-8-53-35-62(78-23-26-81-68)14-11-50(53)29-47)21-18-72-45-48-6-9-54-36-63(79-24-27-82-69)15-12-51(54)30-48/h4-15,28-30,34-42,70-72H,16-27,31-33,43-45H2,1-3H3
InChIKeyBRXWKUCYWVHIDZ-UHFFFAOYSA-N
MW1101.35 g/mol
LogP11.23
Rot. Bonds3

About 2,9,45-trimethoxy-11,14,40,43,51,54-hexaoxa-24,27,30,64-tetrazadodecacyclo[25.23.16.37,44.16,10.115,19.118,22.132,36.135,39.155,59.158,62.04,49.047,70]hexaheptaconta-1,3,6(76),7,9,15(75),16,18,20,22(74),32(73),33,35,37,39(72),44,46,49,55(68),56,58,60,62(67),69-tetracosaene

2,9,45-trimethoxy-11,14,40,43,51,54-hexaoxa-24,27,30,64-tetrazadodecacyclo[25.23.16.37,44.16,10.115,19.118,22.132,36.135,39.155,59.158,62.04,49.047,70]hexaheptaconta-1,3,6(76),7,9,15(75),16,18,20,22(74),32(73),33,35,37,39(72),44,46,49,55(68),56,58,60,62(67),69-tetracosaene (PubChem CID 102450039) has the molecular formula C69H72N4O9 and a molecular weight of 1101.35 g/mol. Its IUPAC name is 2,9,45-trimethoxy-11,14,40,43,51,54-hexaoxa-24,27,30,64-tetrazadodecacyclo[25.23.16.37,44.16,10.115,19.118,22.132,36.135,39.155,59.158,62.04,49.047,70]hexaheptaconta-1,3,6(76),7,9,15(75),16,18,20,22(74),32(73),33,35,37,39(72),44,46,49,55(68),56,58,60,62(67),69-tetracosaene.

Molecular Properties

Compound Name2,9,45-trimethoxy-11,14,40,43,51,54-hexaoxa-24,27,30,64-tetrazadodecacyclo[25.23.16.37,44.16,10.115,19.118,22.132,36.135,39.155,59.158,62.04,49.047,70]hexaheptaconta-1,3,6(76),7,9,15(75),16,18,20,22(74),32(73),33,35,37,39(72),44,46,49,55(68),56,58,60,62(67),69-tetracosaene
PubChem CID102450039
Molecular FormulaC69H72N4O9
Molecular Weight1101.35 g/mol
Exact Mass1100.53
IUPAC Name2,9,45-trimethoxy-11,14,40,43,51,54-hexaoxa-24,27,30,64-tetrazadodecacyclo[25.23.16.37,44.16,10.115,19.118,22.132,36.135,39.155,59.158,62.04,49.047,70]hexaheptaconta-1,3,6(76),7,9,15(75),16,18,20,22(74),32(73),33,35,37,39(72),44,46,49,55(68),56,58,60,62(67),69-tetracosaene
SMILESCOc1cc2c3cc1OCCOc1ccc4cc(ccc4c1)CNCCN1CCNCc4ccc5cc(ccc5c4)OCCOc4cc(c(cc4OC)C3)Cc3cc(OC)c(cc3C2)OCCOc2ccc3cc(ccc3c2)CNCC1
InChIInChI=1S/C69H72N4O9/c1-74-64-37-55-31-59-41-68-66(76-3)39-57(59)33-60-42-69-65(75-2)38-56(60)32-58(55)40-67(64)80-25-22-77-61-13-10-49-28-46(4-7-52(49)34-61)43-70-16-19-73(20-17-71-44-47-5-8-53-35-62(78-23-26-81-68)14-11-50(53)29-47)21-18-72-45-48-6-9-54-36-63(79-24-27-82-69)15-12-51(54)30-48/h4-15,28-30,34-42,70-72H,16-27,31-33,43-45H2,1-3H3
InChIKeyBRXWKUCYWVHIDZ-UHFFFAOYSA-N
XLogP11.23
TPSA122.40 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.35
LogP ≤ 511.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2,9,45-trimethoxy-11,14,40,43,51,54-hexaoxa-24,27,30,64-tetrazadodecacyclo[25.23.16.37,44.16,10.115,19.118,22.132,36.135,39.155,59.158,62.04,49.047,70]hexaheptaconta-1,3,6(76),7,9,15(75),16,18,20,22(74),32(73),33,35,37,39(72),44,46,49,55(68),56,58,60,62(67),69-tetracosaene with MolForge

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Related Compounds

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N,N'-bis[(6-methoxynaphthalen-2-yl)methyl]hexane-1,6-diamine
CID 385311
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CID 10577412
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CID 57390890
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]decane-1,10-diamine
CID 57390891
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]propane-1,3-diamine
CID 57394405
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CID 57401391
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
CID 57403137
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CID 164624436
N,N'-bis[(6-methoxynaphthalen-2-yl)methyl]octane-1,8-diamine
CID 385312
N-[(6-methoxynaphthalen-2-yl)methyl]-3-[4-[3-[(6-methoxynaphthalen-2-yl)methylamino]propyl]piperazin-1-yl]propan-1-amine
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Frequently Asked Questions

What is the IUPAC name of 2,9,45-trimethoxy-11,14,40,43,51,54-hexaoxa-24,27,30,64-tetrazadodecacyclo[25.23.16.37,44.16,10.115,19.118,22.132,36.135,39.155,59.158,62.04,49.047,70]hexaheptaconta-1,3,6(76),7,9,15(75),16,18,20,22(74),32(73),33,35,37,39(72),44,46,49,55(68),56,58,60,62(67),69-tetracosaene?
The IUPAC name of 2,9,45-trimethoxy-11,14,40,43,51,54-hexaoxa-24,27,30,64-tetrazadodecacyclo[25.23.16.37,44.16,10.115,19.118,22.132,36.135,39.155,59.158,62.04,49.047,70]hexaheptaconta-1,3,6(76),7,9,15(75),16,18,20,22(74),32(73),33,35,37,39(72),44,46,49,55(68),56,58,60,62(67),69-tetracosaene (CID 102450039) is 2,9,45-trimethoxy-11,14,40,43,51,54-hexaoxa-24,27,30,64-tetrazadodecacyclo[25.23.16.37,44.16,10.115,19.118,22.132,36.135,39.155,59.158,62.04,49.047,70]hexaheptaconta-1,3,6(76),7,9,15(75),16,18,20,22(74),32(73),33,35,37,39(72),44,46,49,55(68),56,58,60,62(67),69-tetracosaene.
What is the SMILES notation for 2,9,45-trimethoxy-11,14,40,43,51,54-hexaoxa-24,27,30,64-tetrazadodecacyclo[25.23.16.37,44.16,10.115,19.118,22.132,36.135,39.155,59.158,62.04,49.047,70]hexaheptaconta-1,3,6(76),7,9,15(75),16,18,20,22(74),32(73),33,35,37,39(72),44,46,49,55(68),56,58,60,62(67),69-tetracosaene?
The canonical SMILES for 2,9,45-trimethoxy-11,14,40,43,51,54-hexaoxa-24,27,30,64-tetrazadodecacyclo[25.23.16.37,44.16,10.115,19.118,22.132,36.135,39.155,59.158,62.04,49.047,70]hexaheptaconta-1,3,6(76),7,9,15(75),16,18,20,22(74),32(73),33,35,37,39(72),44,46,49,55(68),56,58,60,62(67),69-tetracosaene is COc1cc2c3cc1OCCOc1ccc4cc(ccc4c1)CNCCN1CCNCc4ccc5cc(ccc5c4)OCCOc4cc(c(cc4OC)C3)Cc3cc(OC)c(cc3C2)OCCOc2ccc3cc(ccc3c2)CNCC1.
What is the InChIKey of 2,9,45-trimethoxy-11,14,40,43,51,54-hexaoxa-24,27,30,64-tetrazadodecacyclo[25.23.16.37,44.16,10.115,19.118,22.132,36.135,39.155,59.158,62.04,49.047,70]hexaheptaconta-1,3,6(76),7,9,15(75),16,18,20,22(74),32(73),33,35,37,39(72),44,46,49,55(68),56,58,60,62(67),69-tetracosaene?
The InChIKey is BRXWKUCYWVHIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H72N4O9/c1-74-64-37-55-31-59-41-68-66(76-3)39-57(59)33-60-42-69-65(75-2)38-56(60)32-58(55)40-67(64)80-25-22-77-61-13-10-49-28-46(4-7-52(49)34-61)43-70-16-19-73(20-17-71-44-47-5-8-53-35-62(78-23-26-81-68)14-11-50(53)29-47)21-18-72-45-48-6-9-54-36-63(79-24-27-82-69)15-12-51(54)30-48/h4-15,28-30,34-42,70-72H,16-27,31-33,43-45H2,1-3H3.
What are the key properties of 2,9,45-trimethoxy-11,14,40,43,51,54-hexaoxa-24,27,30,64-tetrazadodecacyclo[25.23.16.37,44.16,10.115,19.118,22.132,36.135,39.155,59.158,62.04,49.047,70]hexaheptaconta-1,3,6(76),7,9,15(75),16,18,20,22(74),32(73),33,35,37,39(72),44,46,49,55(68),56,58,60,62(67),69-tetracosaene?
2,9,45-trimethoxy-11,14,40,43,51,54-hexaoxa-24,27,30,64-tetrazadodecacyclo[25.23.16.37,44.16,10.115,19.118,22.132,36.135,39.155,59.158,62.04,49.047,70]hexaheptaconta-1,3,6(76),7,9,15(75),16,18,20,22(74),32(73),33,35,37,39(72),44,46,49,55(68),56,58,60,62(67),69-tetracosaene has a molecular weight of 1101.35 g/mol, XLogP of 11.23, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,45-trimethoxy-11,14,40,43,51,54-hexaoxa-24,27,30,64-tetrazadodecacyclo[25.23.16.37,44.16,10.115,19.118,22.132,36.135,39.155,59.158,62.04,49.047,70]hexaheptaconta-1,3,6(76),7,9,15(75),16,18,20,22(74),32(73),33,35,37,39(72),44,46,49,55(68),56,58,60,62(67),69-tetracosaene is sourced from PubChem (CID 102450039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).