16-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane

C42H55NO10 — CID 102301489

IUPAC16-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
SMILESc1ccc2c(CN3CCOCCOCCOCCOCCOCC3)c3ccccc3c(Cc3ccc4c(c3)OCCOCCOCCOCCO4)c2c1
InChIInChI=1S/C42H55NO10/c1-3-7-37-35(5-1)39(31-34-9-10-41-42(32-34)53-30-28-51-26-24-49-23-25-50-27-29-52-41)36-6-2-4-8-38(36)40(37)33-43-11-13-44-15-17-46-19-21-48-22-20-47-18-16-45-14-12-43/h1-10,32H,11-31,33H2
InChIKeyYDYDJEAAKGONDX-UHFFFAOYSA-N
MW733.90 g/mol
LogP5.30
Rot. Bonds4

About 16-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane

16-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane (PubChem CID 102301489) has the molecular formula C42H55NO10 and a molecular weight of 733.90 g/mol. Its IUPAC name is 16-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane.

Molecular Properties

Compound Name16-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
PubChem CID102301489
Molecular FormulaC42H55NO10
Molecular Weight733.90 g/mol
Exact Mass733.38
IUPAC Name16-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
SMILESc1ccc2c(CN3CCOCCOCCOCCOCCOCC3)c3ccccc3c(Cc3ccc4c(c3)OCCOCCOCCOCCO4)c2c1
InChIInChI=1S/C42H55NO10/c1-3-7-37-35(5-1)39(31-34-9-10-41-42(32-34)53-30-28-51-26-24-49-23-25-50-27-29-52-41)36-6-2-4-8-38(36)40(37)33-43-11-13-44-15-17-46-19-21-48-22-20-47-18-16-45-14-12-43/h1-10,32H,11-31,33H2
InChIKeyYDYDJEAAKGONDX-UHFFFAOYSA-N
XLogP5.30
TPSA95.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.90
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 16-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane with MolForge

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Related Compounds

(14aR)-11,12,13,14,14a,15-Hexahydro-2,3,6-trimethoxy-9H-phenanthro(9,10-b)quinolizine
CID 92765
2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine
CID 3750957
6-(4-Hydroxyphenyl)-5-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]naphthalen-2-ol;hydrochloride
CID 9957211
2,8-Dioxadodecane, 1,12-bis(6-methoxy-2-naphthalenyl)-, monohydrochloride
CID 393608
7-(Benzyloxy)-1-[4-(benzyloxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 13892139
(22R)-4,5,10-trimethoxy-16-azapentacyclo[12.9.0.02,7.08,13.016,22]tricosa-1(14),2,4,6,8(13),9,11-heptaene
CID 46187301
(14aS)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine
CID 57397503
2-[[(14aR)-2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl]oxy]acetonitrile
CID 137635969
2-[(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)oxy]acetonitrile
CID 137638212
2-(3,4-dimethoxyphenyl)-N-methyl-N-(1-naphthylmethyl)ethanamine
CID 779759
7-(1,2-Dimethyl-propenyl)-4-methyl-9-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-phenanthren-2-ol
CID 9869745
7-Isopropenyl-4-methyl-9-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-phenanthren-2-ol
CID 10994057

Frequently Asked Questions

What is the IUPAC name of 16-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane?
The IUPAC name of 16-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane (CID 102301489) is 16-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane.
What is the SMILES notation for 16-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane?
The canonical SMILES for 16-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane is c1ccc2c(CN3CCOCCOCCOCCOCCOCC3)c3ccccc3c(Cc3ccc4c(c3)OCCOCCOCCOCCO4)c2c1.
What is the InChIKey of 16-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane?
The InChIKey is YDYDJEAAKGONDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55NO10/c1-3-7-37-35(5-1)39(31-34-9-10-41-42(32-34)53-30-28-51-26-24-49-23-25-50-27-29-52-41)36-6-2-4-8-38(36)40(37)33-43-11-13-44-15-17-46-19-21-48-22-20-47-18-16-45-14-12-43/h1-10,32H,11-31,33H2.
What are the key properties of 16-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane?
16-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane has a molecular weight of 733.90 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane is sourced from PubChem (CID 102301489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).