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

C60H71N3O7 — CID 10909199

IUPAC4-[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
SMILESCCCOc1c2cccc1Cc1cccc3c1OCCOCCN(CC1=C/C(=N\c4ccc(N(CC)CC)cc4C)C=CC1=O)CCOCCOc1c(cccc1Cc1cccc(c1OCCC)C3)C2
InChIInChI=1S/C60H71N3O7/c1-6-28-67-57-44-14-10-15-45(57)38-49-19-13-21-51-40-47-17-11-16-46(58(47)68-29-7-2)39-50-20-12-18-48(37-44)59(50)69-34-32-65-30-26-62(27-31-66-33-35-70-60(49)51)42-52-41-53(22-25-56(52)64)61-55-24-23-54(36-43(55)5)63(8-3)9-4/h10-25,36,41H,6-9,26-35,37-40,42H2,1-5H3/b61-53+
InChIKeyYAZXUKXMLIMOLK-WTRORFARSA-N
MW946.24 g/mol
LogP11.04
Rot. Bonds12

About 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

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 (PubChem CID 10909199) has the molecular formula C60H71N3O7 and a molecular weight of 946.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID10909199
Molecular FormulaC60H71N3O7
Molecular Weight946.24 g/mol
Exact Mass945.53
IUPAC Name4-[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
SMILESCCCOc1c2cccc1Cc1cccc3c1OCCOCCN(CC1=C/C(=N\c4ccc(N(CC)CC)cc4C)C=CC1=O)CCOCCOc1c(cccc1Cc1cccc(c1OCCC)C3)C2
InChIInChI=1S/C60H71N3O7/c1-6-28-67-57-44-14-10-15-45(57)38-49-19-13-21-51-40-47-17-11-16-46(58(47)68-29-7-2)39-50-20-12-18-48(37-44)59(50)69-34-32-65-30-26-62(27-31-66-33-35-70-60(49)51)42-52-41-53(22-25-56(52)64)61-55-24-23-54(36-43(55)5)63(8-3)9-4/h10-25,36,41H,6-9,26-35,37-40,42H2,1-5H3/b61-53+
InChIKeyYAZXUKXMLIMOLK-WTRORFARSA-N
XLogP11.04
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.24
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
11,23-bis[[4-(diethylamino)-2-methylphenyl]imino]-26,28-dihydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,12,15,17,19(26),21-decaene-25,27-dione
CID 15265890
25,36-bis[4-(diethylamino)-2-methylanilino]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,30,35,37-decaene-40,41-dione
CID 134937882
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
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
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
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
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
37,38-dibutoxy-19,28-dioxa-22,25-diazahexacyclo[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-21,26-dione
CID 177463511

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1c2cccc1Cc1cccc3c1OCCOCCN(CC1=C/C(=N\c4ccc(N(CC)CC)cc4C)C=CC1=O)CCOCCOc1c(cccc1Cc1cccc(c1OCCC)C3)C2.
What is the InChIKey of 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?
The InChIKey is YAZXUKXMLIMOLK-WTRORFARSA-N. The full InChI is InChI=1S/C60H71N3O7/c1-6-28-67-57-44-14-10-15-45(57)38-49-19-13-21-51-40-47-17-11-16-46(58(47)68-29-7-2)39-50-20-12-18-48(37-44)59(50)69-34-32-65-30-26-62(27-31-66-33-35-70-60(49)51)42-52-41-53(22-25-56(52)64)61-55-24-23-54(36-43(55)5)63(8-3)9-4/h10-25,36,41H,6-9,26-35,37-40,42H2,1-5H3/b61-53+.
What are the key properties of 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?
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 has a molecular weight of 946.24 g/mol, XLogP of 11.04, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10909199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).