1,11,14,24,27,37-hexamethoxy-6,19,32-trioctoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne

C75H87N3O9 — CID 46221867

IUPAC1,11,14,24,27,37-hexamethoxy-6,19,32-trioctoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne
SMILESCCCCCCCCOc1cc2nc(c1)C#CC1(OC)C=CC(OC)(C#Cc3cc(OCCCCCCCC)cc(n3)C#CC3(OC)C=CC(OC)(C#Cc4cc(OCCCCCCCC)cc(n4)C#CC4(OC)C=CC(OC)(C#C2)C=C4)C=C3)C=C1
InChIInChI=1S/C75H87N3O9/c1-10-13-16-19-22-25-52-85-67-55-61-28-34-70(79-4)40-44-72(81-6,45-41-70)36-30-63-57-68(86-53-26-23-20-17-14-11-2)59-65(77-63)32-38-74(83-8)48-50-75(84-9,51-49-74)39-33-66-60-69(87-54-27-24-21-18-15-12-3)58-64(78-66)31-37-73(82-7)46-42-71(80-5,43-47-73)35-29-62(56-67)76-61/h40-51,55-60H,10-27,52-54H2,1-9H3
InChIKeyRDVJUDPYZYCIRG-UHFFFAOYSA-N
MW1174.53 g/mol
LogP13.30
Rot. Bonds30

About 1,11,14,24,27,37-hexamethoxy-6,19,32-trioctoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne

1,11,14,24,27,37-hexamethoxy-6,19,32-trioctoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne (PubChem CID 46221867) has the molecular formula C75H87N3O9 and a molecular weight of 1174.53 g/mol. Its IUPAC name is 1,11,14,24,27,37-hexamethoxy-6,19,32-trioctoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne.

Molecular Properties

Compound Name1,11,14,24,27,37-hexamethoxy-6,19,32-trioctoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne
PubChem CID46221867
Molecular FormulaC75H87N3O9
Molecular Weight1174.53 g/mol
Exact Mass1173.64
IUPAC Name1,11,14,24,27,37-hexamethoxy-6,19,32-trioctoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne
SMILESCCCCCCCCOc1cc2nc(c1)C#CC1(OC)C=CC(OC)(C#Cc3cc(OCCCCCCCC)cc(n3)C#CC3(OC)C=CC(OC)(C#Cc4cc(OCCCCCCCC)cc(n4)C#CC4(OC)C=CC(OC)(C#C2)C=C4)C=C3)C=C1
InChIInChI=1S/C75H87N3O9/c1-10-13-16-19-22-25-52-85-67-55-61-28-34-70(79-4)40-44-72(81-6,45-41-70)36-30-63-57-68(86-53-26-23-20-17-14-11-2)59-65(77-63)32-38-74(83-8)48-50-75(84-9,51-49-74)39-33-66-60-69(87-54-27-24-21-18-15-12-3)58-64(78-66)31-37-73(82-7)46-42-71(80-5,43-47-73)35-29-62(56-67)76-61/h40-51,55-60H,10-27,52-54H2,1-9H3
InChIKeyRDVJUDPYZYCIRG-UHFFFAOYSA-N
XLogP13.30
TPSA121.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001174.53
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1,11,14,24,27,37-hexamethoxy-6,19,32-trioctoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,11,14,24,27,37-hexamethoxy-6,19,32-trioctoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne?
The IUPAC name of 1,11,14,24,27,37-hexamethoxy-6,19,32-trioctoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne (CID 46221867) is 1,11,14,24,27,37-hexamethoxy-6,19,32-trioctoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne.
What is the SMILES notation for 1,11,14,24,27,37-hexamethoxy-6,19,32-trioctoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne?
The canonical SMILES for 1,11,14,24,27,37-hexamethoxy-6,19,32-trioctoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne is CCCCCCCCOc1cc2nc(c1)C#CC1(OC)C=CC(OC)(C#Cc3cc(OCCCCCCCC)cc(n3)C#CC3(OC)C=CC(OC)(C#Cc4cc(OCCCCCCCC)cc(n4)C#CC4(OC)C=CC(OC)(C#C2)C=C4)C=C3)C=C1.
What is the InChIKey of 1,11,14,24,27,37-hexamethoxy-6,19,32-trioctoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne?
The InChIKey is RDVJUDPYZYCIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H87N3O9/c1-10-13-16-19-22-25-52-85-67-55-61-28-34-70(79-4)40-44-72(81-6,45-41-70)36-30-63-57-68(86-53-26-23-20-17-14-11-2)59-65(77-63)32-38-74(83-8)48-50-75(84-9,51-49-74)39-33-66-60-69(87-54-27-24-21-18-15-12-3)58-64(78-66)31-37-73(82-7)46-42-71(80-5,43-47-73)35-29-62(56-67)76-61/h40-51,55-60H,10-27,52-54H2,1-9H3.
What are the key properties of 1,11,14,24,27,37-hexamethoxy-6,19,32-trioctoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne?
1,11,14,24,27,37-hexamethoxy-6,19,32-trioctoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne has a molecular weight of 1174.53 g/mol, XLogP of 13.30, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11,14,24,27,37-hexamethoxy-6,19,32-trioctoxy-42,45,48-triazaheptacyclo[35.2.2.211,14.224,27.14,8.117,21.130,34]octatetraconta-4,6,8(48),12,17,19,21(45),25,30(42),31,33,38,40,43,46-pentadecaen-2,9,15,22,28,35-hexayne is sourced from PubChem (CID 46221867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).