2,22-di(nonyl)-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene

C48H74O10 — CID 15832778

IUPAC2,22-di(nonyl)-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene
SMILESCCCCCCCCCc1c2cc3c(cc2c(CCCCCCCCC)c2cc4c(cc12)OCCOCCOCCOCCO4)OCCOCCOCCOCCO3
InChIInChI=1S/C48H74O10/c1-3-5-7-9-11-13-15-17-39-41-35-45-47(57-33-29-53-25-21-49-19-23-51-27-31-55-45)37-43(41)40(18-16-14-12-10-8-6-4-2)44-38-48-46(36-42(39)44)56-32-28-52-24-20-50-22-26-54-30-34-58-48/h35-38H,3-34H2,1-2H3
InChIKeyPSMPXPXOEDJRKK-UHFFFAOYSA-N
MW811.11 g/mol
LogP10.22
Rot. Bonds16

About 2,22-di(nonyl)-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene

2,22-di(nonyl)-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene (PubChem CID 15832778) has the molecular formula C48H74O10 and a molecular weight of 811.11 g/mol. Its IUPAC name is 2,22-di(nonyl)-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene.

Molecular Properties

Compound Name2,22-di(nonyl)-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene
PubChem CID15832778
Molecular FormulaC48H74O10
Molecular Weight811.11 g/mol
Exact Mass810.53
IUPAC Name2,22-di(nonyl)-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene
SMILESCCCCCCCCCc1c2cc3c(cc2c(CCCCCCCCC)c2cc4c(cc12)OCCOCCOCCOCCO4)OCCOCCOCCOCCO3
InChIInChI=1S/C48H74O10/c1-3-5-7-9-11-13-15-17-39-41-35-45-47(57-33-29-53-25-21-49-19-23-51-27-31-55-45)37-43(41)40(18-16-14-12-10-8-6-4-2)44-38-48-46(36-42(39)44)56-32-28-52-24-20-50-22-26-54-30-34-58-48/h35-38H,3-34H2,1-2H3
InChIKeyPSMPXPXOEDJRKK-UHFFFAOYSA-N
XLogP10.22
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.11
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,22-di(nonyl)-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene with MolForge

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Related Compounds

2,22-dihexyl-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene
CID 15832773
17-hexyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 12543485
14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 102066946
6,23-didodecyl-10,13,16,19-tetraoxa-2,3-diazatricyclo[18.4.0.04,9]tetracosa-1(20),2,4(9),5,7,21,23-heptaene
CID 102445384
2,25-bis(2-methylpropyl)-6,9,12,15,18,21,29,32,35,38,41,44-dodecaoxapentacyclo[24.20.0.03,24.05,22.028,45]hexatetraconta-1,3,5(22),23,25,27,45-heptaene
CID 15832776
6-methyl-2,3-dihydro-1,4-benzodioxine;undecane
CID 144869652
2,3,6,7,9,10-hexaheptylanthracene
CID 14089080
1,4-dioxane;tetradecane
CID 159034856
(1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol
CID 98159723
18,19-dibromo-6,31-didodecyl-12,15,22,25-tetraoxahexacyclo[24.8.0.02,11.03,8.016,21.029,34]tetratriaconta-1(26),2(11),3(8),4,6,9,16,18,20,27,29(34),30,32-tridecaene
CID 101126933
4,7,10,14,17,20-hexaoxatricyclo[11.7.0.03,11]icosa-1(13),2,11-triene
CID 176853377
1-(2,5,8,11-tetraoxatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-16-yl)octan-1-one
CID 102066958

Frequently Asked Questions

What is the IUPAC name of 2,22-di(nonyl)-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene?
The IUPAC name of 2,22-di(nonyl)-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene (CID 15832778) is 2,22-di(nonyl)-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene.
What is the SMILES notation for 2,22-di(nonyl)-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene?
The canonical SMILES for 2,22-di(nonyl)-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene is CCCCCCCCCc1c2cc3c(cc2c(CCCCCCCCC)c2cc4c(cc12)OCCOCCOCCOCCO4)OCCOCCOCCOCCO3.
What is the InChIKey of 2,22-di(nonyl)-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene?
The InChIKey is PSMPXPXOEDJRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74O10/c1-3-5-7-9-11-13-15-17-39-41-35-45-47(57-33-29-53-25-21-49-19-23-51-27-31-55-45)37-43(41)40(18-16-14-12-10-8-6-4-2)44-38-48-46(36-42(39)44)56-32-28-52-24-20-50-22-26-54-30-34-58-48/h35-38H,3-34H2,1-2H3.
What are the key properties of 2,22-di(nonyl)-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene?
2,22-di(nonyl)-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene has a molecular weight of 811.11 g/mol, XLogP of 10.22, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,22-di(nonyl)-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene is sourced from PubChem (CID 15832778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).