2,21-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene

C88H114N6O24 — CID 132542899

IUPAC2,21-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene
SMILESCOCCOCCOCCOc1cc(CN2c3nc4c5ccccc5c5ccccc5c4nc3N(Cc3cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c3)c3nc4c5ccccc5c5ccccc5c4nc32)cc(OCCOCCOCCOC)c1OCCOCCOCCOC
InChIInChI=1S/C88H114N6O24/c1-95-23-29-101-35-41-107-47-53-113-75-59-65(60-76(114-54-48-108-42-36-102-30-24-96-2)83(75)117-57-51-111-45-39-105-33-27-99-5)63-93-85-87(91-81-73-21-13-9-17-69(73)67-15-7-11-19-71(67)79(81)89-85)94(88-86(93)90-80-72-20-12-8-16-68(72)70-18-10-14-22-74(70)82(80)92-88)64-66-61-77(115-55-49-109-43-37-103-31-25-97-3)84(118-58-52-112-46-40-106-34-28-100-6)78(62-66)116-56-50-110-44-38-104-32-26-98-4/h7-22,59-62H,23-58,63-64H2,1-6H3
InChIKeyQUGQQAHUKLGUAH-UHFFFAOYSA-N
MW1639.90 g/mol
LogP11.53
Rot. Bonds64

About 2,21-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene

2,21-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene (PubChem CID 132542899) has the molecular formula C88H114N6O24 and a molecular weight of 1639.90 g/mol. Its IUPAC name is 2,21-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene.

Molecular Properties

Compound Name2,21-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene
PubChem CID132542899
Molecular FormulaC88H114N6O24
Molecular Weight1639.90 g/mol
Exact Mass1638.79
IUPAC Name2,21-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene
SMILESCOCCOCCOCCOc1cc(CN2c3nc4c5ccccc5c5ccccc5c4nc3N(Cc3cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c3)c3nc4c5ccccc5c5ccccc5c4nc32)cc(OCCOCCOCCOC)c1OCCOCCOCCOC
InChIInChI=1S/C88H114N6O24/c1-95-23-29-101-35-41-107-47-53-113-75-59-65(60-76(114-54-48-108-42-36-102-30-24-96-2)83(75)117-57-51-111-45-39-105-33-27-99-5)63-93-85-87(91-81-73-21-13-9-17-69(73)67-15-7-11-19-71(67)79(81)89-85)94(88-86(93)90-80-72-20-12-8-16-68(72)70-18-10-14-22-74(70)82(80)92-88)64-66-61-77(115-55-49-109-43-37-103-31-25-97-3)84(118-58-52-112-46-40-106-34-28-100-6)78(62-66)116-56-50-110-44-38-104-32-26-98-4/h7-22,59-62H,23-58,63-64H2,1-6H3
InChIKeyQUGQQAHUKLGUAH-UHFFFAOYSA-N
XLogP11.53
TPSA279.56 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds64
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001639.90
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 2,21-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,21-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene?
The IUPAC name of 2,21-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene (CID 132542899) is 2,21-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene.
What is the SMILES notation for 2,21-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene?
The canonical SMILES for 2,21-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene is COCCOCCOCCOc1cc(CN2c3nc4c5ccccc5c5ccccc5c4nc3N(Cc3cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c3)c3nc4c5ccccc5c5ccccc5c4nc32)cc(OCCOCCOCCOC)c1OCCOCCOCCOC.
What is the InChIKey of 2,21-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene?
The InChIKey is QUGQQAHUKLGUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H114N6O24/c1-95-23-29-101-35-41-107-47-53-113-75-59-65(60-76(114-54-48-108-42-36-102-30-24-96-2)83(75)117-57-51-111-45-39-105-33-27-99-5)63-93-85-87(91-81-73-21-13-9-17-69(73)67-15-7-11-19-71(67)79(81)89-85)94(88-86(93)90-80-72-20-12-8-16-68(72)70-18-10-14-22-74(70)82(80)92-88)64-66-61-77(115-55-49-109-43-37-103-31-25-97-3)84(118-58-52-112-46-40-106-34-28-100-6)78(62-66)116-56-50-110-44-38-104-32-26-98-4/h7-22,59-62H,23-58,63-64H2,1-6H3.
What are the key properties of 2,21-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene?
2,21-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene has a molecular weight of 1639.90 g/mol, XLogP of 11.53, 64 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2,21-bis[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene is sourced from PubChem (CID 132542899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).