2,13-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene

C72H106N6O24 — CID 132542892

IUPAC2,13-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
SMILESCOCCOCCOCCOc1cc(CN2c3nc4ccccc4nc3N(Cc3cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c3)c3nc4ccccc4nc32)cc(OCCOCCOCCOC)c1OCCOCCOCCOC
InChIInChI=1S/C72H106N6O24/c1-79-15-21-85-27-33-91-39-45-97-63-51-57(52-64(98-46-40-92-34-28-86-22-16-80-2)67(63)101-49-43-95-37-31-89-25-19-83-5)55-77-69-71(75-61-13-9-7-11-59(61)73-69)78(72-70(77)74-60-12-8-10-14-62(60)76-72)56-58-53-65(99-47-41-93-35-29-87-23-17-81-3)68(102-50-44-96-38-32-90-26-20-84-6)66(54-58)100-48-42-94-36-30-88-24-18-82-4/h7-14,51-54H,15-50,55-56H2,1-6H3
InChIKeyUKZBHUIESZWIEW-UHFFFAOYSA-N
MW1439.66 g/mol
LogP6.91
Rot. Bonds64

About 2,13-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene

2,13-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene (PubChem CID 132542892) has the molecular formula C72H106N6O24 and a molecular weight of 1439.66 g/mol. Its IUPAC name is 2,13-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene.

Molecular Properties

Compound Name2,13-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
PubChem CID132542892
Molecular FormulaC72H106N6O24
Molecular Weight1439.66 g/mol
Exact Mass1438.73
IUPAC Name2,13-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
SMILESCOCCOCCOCCOc1cc(CN2c3nc4ccccc4nc3N(Cc3cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c3)c3nc4ccccc4nc32)cc(OCCOCCOCCOC)c1OCCOCCOCCOC
InChIInChI=1S/C72H106N6O24/c1-79-15-21-85-27-33-91-39-45-97-63-51-57(52-64(98-46-40-92-34-28-86-22-16-80-2)67(63)101-49-43-95-37-31-89-25-19-83-5)55-77-69-71(75-61-13-9-7-11-59(61)73-69)78(72-70(77)74-60-12-8-10-14-62(60)76-72)56-58-53-65(99-47-41-93-35-29-87-23-17-81-3)68(102-50-44-96-38-32-90-26-20-84-6)66(54-58)100-48-42-94-36-30-88-24-18-82-4/h7-14,51-54H,15-50,55-56H2,1-6H3
InChIKeyUKZBHUIESZWIEW-UHFFFAOYSA-N
XLogP6.91
TPSA279.56 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds64
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001439.66
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 2,13-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,13-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
The IUPAC name of 2,13-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene (CID 132542892) is 2,13-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene.
What is the SMILES notation for 2,13-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
The canonical SMILES for 2,13-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene is COCCOCCOCCOc1cc(CN2c3nc4ccccc4nc3N(Cc3cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c3)c3nc4ccccc4nc32)cc(OCCOCCOCCOC)c1OCCOCCOCCOC.
What is the InChIKey of 2,13-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
The InChIKey is UKZBHUIESZWIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H106N6O24/c1-79-15-21-85-27-33-91-39-45-97-63-51-57(52-64(98-46-40-92-34-28-86-22-16-80-2)67(63)101-49-43-95-37-31-89-25-19-83-5)55-77-69-71(75-61-13-9-7-11-59(61)73-69)78(72-70(77)74-60-12-8-10-14-62(60)76-72)56-58-53-65(99-47-41-93-35-29-87-23-17-81-3)68(102-50-44-96-38-32-90-26-20-84-6)66(54-58)100-48-42-94-36-30-88-24-18-82-4/h7-14,51-54H,15-50,55-56H2,1-6H3.
What are the key properties of 2,13-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
2,13-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene has a molecular weight of 1439.66 g/mol, XLogP of 6.91, 64 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2,13-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene is sourced from PubChem (CID 132542892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).