9-(anthracen-9-ylmethyl)-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene

C57H61NO6 — CID 10153763

IUPAC9-(anthracen-9-ylmethyl)-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene
SMILESCCCOc1c2cccc1Cc1cccc3c1OCCOCCN(Cc1c4ccccc4cc4ccccc14)CCOCCOc1c(cccc1Cc1cccc(c1OCCC)C3)C2
InChIInChI=1S/C57H61NO6/c1-3-27-61-54-43-15-9-16-44(54)37-48-20-12-22-50-39-46-18-10-17-45(55(46)62-28-4-2)38-49-21-11-19-47(36-43)56(49)63-33-31-59-29-25-58(26-30-60-32-34-64-57(48)50)40-53-51-23-7-5-13-41(51)35-42-14-6-8-24-52(42)53/h5-24,35H,3-4,25-34,36-40H2,1-2H3
InChIKeyNUYTZOVKNNFOGA-UHFFFAOYSA-N
MW856.12 g/mol
LogP11.55
Rot. Bonds8

About 9-(anthracen-9-ylmethyl)-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene

9-(anthracen-9-ylmethyl)-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene (PubChem CID 10153763) has the molecular formula C57H61NO6 and a molecular weight of 856.12 g/mol. Its IUPAC name is 9-(anthracen-9-ylmethyl)-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene.

Molecular Properties

Compound Name9-(anthracen-9-ylmethyl)-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene
PubChem CID10153763
Molecular FormulaC57H61NO6
Molecular Weight856.12 g/mol
Exact Mass855.45
IUPAC Name9-(anthracen-9-ylmethyl)-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene
SMILESCCCOc1c2cccc1Cc1cccc3c1OCCOCCN(Cc1c4ccccc4cc4ccccc14)CCOCCOc1c(cccc1Cc1cccc(c1OCCC)C3)C2
InChIInChI=1S/C57H61NO6/c1-3-27-61-54-43-15-9-16-44(54)37-48-20-12-22-50-39-46-18-10-17-45(55(46)62-28-4-2)38-49-21-11-19-47(36-43)56(49)63-33-31-59-29-25-58(26-30-60-32-34-64-57(48)50)40-53-51-23-7-5-13-41(51)35-42-14-6-8-24-52(42)53/h5-24,35H,3-4,25-34,36-40H2,1-2H3
InChIKeyNUYTZOVKNNFOGA-UHFFFAOYSA-N
XLogP11.55
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.12
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-(anthracen-9-ylmethyl)-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(37,38-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene);hexane
CID 139089839
10-(anthracen-9-ylmethyl)-1,4,7-trioxa-10-azacyclododecane
CID 101025185
16-[[10-[[47,48-di(propan-2-yloxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10(15),11,13,23(28),24,26,30(48),31,33,37,41,43,45(47)-pentadecaen-12-yl]methyl]anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 102301488
20a,21a,22a,24a,25a,26a,28a,29a,30a,32a,33a,34a-dodecapropoxy-30,33,36,89,92,95-hexaoxahenicosacyclo[95.21.1.16,28.110,14.116,20.122,26.138,60.140,44.146,50.152,56.165,87.169,73.175,79.181,85.199,103.1105,109.1111,115.08,29.037,58.067,88.096,117]tetratriacontahecta-a(99),1(18a),1a(2a),3,3a(22a),5a(6a),6(31a),7,7a(8a),9a(21a),10,11a(20a),12,12a(13a),14(34a),14a(15a),16,17a(96),18,19a(97),20(33a),22(32a),23,23a(87),24a(81),25,25a(75),26a(73),27a(60),28,28a(52),29a(46),30a(44),37,40,42,47,49,53,55,58,62,65,67(88),69,71,76,78,82,84-pentacontaene
CID 146034820
25,27-bis(2-anthracen-9-yloxyethoxy)-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
CID 102427600
40,41-diethoxy-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene
CID 10579962
4-[4-(diethylamino)-2-methylphenyl]imino-2-[(40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaen-9-yl)methyl]cyclohexa-2,5-dien-1-one
CID 10909199
43,44-bis(phenylmethoxy)-3,6,9,12,15,18-hexaoxahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1(35),2(32),19(24),20,22,26,28,30(44),33,37(43),38,40-dodecaene
CID 102167065
10,16,22,59-tetratert-butyl-63,64-dipropoxy-3,6,26,29-tetraoxaundecacyclo[29.15.7.78,24.114,18.137,41.148,52.02,43.07,12.020,25.030,35.157,61]tetrahexaconta-1(46),2(43),7,9,11,14(63),15,17,20,22,24,30(35),31,33,37,39,41(55),44,48(54),49,51,57,59,61(64)-tetracosaene-54,55-diol
CID 101336103
3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene
CID 2725030
3,6,9,20,23,26,40,43,46,49,52-undecaoxanonacyclo[36.25.1.128,54.02,60.010,15.014,19.027,32.034,39.053,58]pentahexaconta-1(63),2(60),10,12,14,16,18,27,29,31,34,36,38,53(58),54,56,61-heptadecaene
CID 101388994
38,39-dipropoxy-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1(30),2,4,7(39),8,10,13,15,17,32(38),33,35-dodecaene-21,27-dione
CID 10770659

Frequently Asked Questions

What is the IUPAC name of 9-(anthracen-9-ylmethyl)-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene?
The IUPAC name of 9-(anthracen-9-ylmethyl)-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene (CID 10153763) is 9-(anthracen-9-ylmethyl)-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene.
What is the SMILES notation for 9-(anthracen-9-ylmethyl)-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene?
The canonical SMILES for 9-(anthracen-9-ylmethyl)-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene is CCCOc1c2cccc1Cc1cccc3c1OCCOCCN(Cc1c4ccccc4cc4ccccc14)CCOCCOc1c(cccc1Cc1cccc(c1OCCC)C3)C2.
What is the InChIKey of 9-(anthracen-9-ylmethyl)-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene?
The InChIKey is NUYTZOVKNNFOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H61NO6/c1-3-27-61-54-43-15-9-16-44(54)37-48-20-12-22-50-39-46-18-10-17-45(55(46)62-28-4-2)38-49-21-11-19-47(36-43)56(49)63-33-31-59-29-25-58(26-30-60-32-34-64-57(48)50)40-53-51-23-7-5-13-41(51)35-42-14-6-8-24-52(42)53/h5-24,35H,3-4,25-34,36-40H2,1-2H3.
What are the key properties of 9-(anthracen-9-ylmethyl)-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene?
9-(anthracen-9-ylmethyl)-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene has a molecular weight of 856.12 g/mol, XLogP of 11.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(anthracen-9-ylmethyl)-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene is sourced from PubChem (CID 10153763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).