36,36-diethyl-18,22-dimethyl-12-oxa-15,18,22,25,27,29-hexazanonacyclo[18.16.0.02,14.05,13.06,11.015,19.021,29.023,28.030,35]hexatriaconta-1(20),2(14),3,5(13),6,8,10,16,23,25,27,30,32,34-tetradecaene

C35H32N6O — CID 123393908

IUPAC36,36-diethyl-18,22-dimethyl-12-oxa-15,18,22,25,27,29-hexazanonacyclo[18.16.0.02,14.05,13.06,11.015,19.021,29.023,28.030,35]hexatriaconta-1(20),2(14),3,5(13),6,8,10,16,23,25,27,30,32,34-tetradecaene
SMILESCCC1(CC)C2=C(C3N(C)C=CN3c3c2ccc2c3oc3ccccc32)C2N(C)c3cncnc3N2c2ccccc21
InChIInChI=1S/C35H32N6O/c1-5-35(6-2)24-12-8-9-13-25(24)41-32-26(19-36-20-37-32)39(4)34(41)28-29(35)23-16-15-22-21-11-7-10-14-27(21)42-31(22)30(23)40-18-17-38(3)33(28)40/h7-20,33-34H,5-6H2,1-4H3
InChIKeyRZKSEFIIRQGSJL-UHFFFAOYSA-N
MW552.68 g/mol
LogP7.38
Rot. Bonds2

About 36,36-diethyl-18,22-dimethyl-12-oxa-15,18,22,25,27,29-hexazanonacyclo[18.16.0.02,14.05,13.06,11.015,19.021,29.023,28.030,35]hexatriaconta-1(20),2(14),3,5(13),6,8,10,16,23,25,27,30,32,34-tetradecaene

36,36-diethyl-18,22-dimethyl-12-oxa-15,18,22,25,27,29-hexazanonacyclo[18.16.0.02,14.05,13.06,11.015,19.021,29.023,28.030,35]hexatriaconta-1(20),2(14),3,5(13),6,8,10,16,23,25,27,30,32,34-tetradecaene (PubChem CID 123393908) has the molecular formula C35H32N6O and a molecular weight of 552.68 g/mol. Its IUPAC name is 36,36-diethyl-18,22-dimethyl-12-oxa-15,18,22,25,27,29-hexazanonacyclo[18.16.0.02,14.05,13.06,11.015,19.021,29.023,28.030,35]hexatriaconta-1(20),2(14),3,5(13),6,8,10,16,23,25,27,30,32,34-tetradecaene.

Molecular Properties

Compound Name36,36-diethyl-18,22-dimethyl-12-oxa-15,18,22,25,27,29-hexazanonacyclo[18.16.0.02,14.05,13.06,11.015,19.021,29.023,28.030,35]hexatriaconta-1(20),2(14),3,5(13),6,8,10,16,23,25,27,30,32,34-tetradecaene
PubChem CID123393908
Molecular FormulaC35H32N6O
Molecular Weight552.68 g/mol
Exact Mass552.26
IUPAC Name36,36-diethyl-18,22-dimethyl-12-oxa-15,18,22,25,27,29-hexazanonacyclo[18.16.0.02,14.05,13.06,11.015,19.021,29.023,28.030,35]hexatriaconta-1(20),2(14),3,5(13),6,8,10,16,23,25,27,30,32,34-tetradecaene
SMILESCCC1(CC)C2=C(C3N(C)C=CN3c3c2ccc2c3oc3ccccc32)C2N(C)c3cncnc3N2c2ccccc21
InChIInChI=1S/C35H32N6O/c1-5-35(6-2)24-12-8-9-13-25(24)41-32-26(19-36-20-37-32)39(4)34(41)28-29(35)23-16-15-22-21-11-7-10-14-27(21)42-31(22)30(23)40-18-17-38(3)33(28)40/h7-20,33-34H,5-6H2,1-4H3
InChIKeyRZKSEFIIRQGSJL-UHFFFAOYSA-N
XLogP7.38
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 36,36-diethyl-18,22-dimethyl-12-oxa-15,18,22,25,27,29-hexazanonacyclo[18.16.0.02,14.05,13.06,11.015,19.021,29.023,28.030,35]hexatriaconta-1(20),2(14),3,5(13),6,8,10,16,23,25,27,30,32,34-tetradecaene with MolForge

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Related Compounds

8-[[2-(7,8-dimethyl-8H-purin-9-yl)phenyl]methyl]-9,9-diethyl-6-methyl-20-oxa-3,6-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),4,11,14,16,18-heptaene
CID 123581970
1,3,17,28-tetramethyl-3,6,8,10,25,28-hexazaoctacyclo[15.13.0.02,10.04,9.011,16.018,30.019,24.025,29]triaconta-4,6,8,11,13,15,18(30),19,21,23,26-undecaene
CID 146532100
(2S)-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole;(8S)-7,8-dimethyl-9-(2-methylphenyl)-8H-purine;(8R)-8,9-dimethyl-7-(2-methylphenyl)-8H-purine;(2S)-2-methyl-1-(3-methyldibenzofuran-4-yl)-3-propan-2-yl-2H-imidazole;(2S)-1,2,5-trimethyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine
CID 160914531
14-(8,10-diethyl-10,12-dimethyl-1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaen-9-yl)-18-methyl-3-oxa-18,21-diazapentacyclo[11.8.0.02,10.04,9.017,21]henicosa-1(13),2(10),4,6,8,11,19-heptaene
CID 123823582
18-methyl-36-methylidene-22-phenyl-12-oxa-15,18,22,24,27,29-hexazanonacyclo[18.17.0.02,14.05,13.06,11.015,19.021,29.023,28.030,35]heptatriaconta-2(14),3,5(13),6,8,10,16,23,25,27,30,32,34-tridecaene
CID 139537713
5,6-diethyl-6,7-dimethyl-5-[3-[3-methyl-1-(3-methyldibenzofuran-4-yl)-2,3,4,5-tetrahydroazepin-2-yl]propyl]-10-(2-methylphenyl)-6aH-purino[9,8-a]quinoline
CID 123657673
1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-propan-2-yl-2H-imidazole;2-methyl-1-(2-methylphenyl)-3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyrazine;bis(2-methyl-1-(2-methylphenyl)-3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyridine);2-methyl-3-(2-methylphenyl)-1-(trideuteriomethyl)-2H-imidazo[4,5-b]pyridine;2-methyl-1-(2-methylphenyl)-3-(trideuteriomethyl)-2H-imidazole
CID 162296739
bis((2R)-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole);(2S)-3-(2,6-dimethylphenyl)-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine;(2R)-3-(3,5-dimethylphenyl)-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine;(2R)-2-methyl-3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazine
CID 158387284
(2R)-1-(2,6-dimethylphenyl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole
CID 134371457
8,9,10,10,12-pentamethyl-1,12,15,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaene
CID 146532702
3-dibenzofuran-4-yl-24,24-dimethyl-3,18,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 122524244
6-methylspiro[19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene-8,27'-8,11,15,18-tetrazaheptacyclo[13.11.2.18,11.02,7.018,28.019,24.025,29]nonacosa-1(26),2,4,6,9,16,19,21,23-nonaene]
CID 155101126

Frequently Asked Questions

What is the IUPAC name of 36,36-diethyl-18,22-dimethyl-12-oxa-15,18,22,25,27,29-hexazanonacyclo[18.16.0.02,14.05,13.06,11.015,19.021,29.023,28.030,35]hexatriaconta-1(20),2(14),3,5(13),6,8,10,16,23,25,27,30,32,34-tetradecaene?
The IUPAC name of 36,36-diethyl-18,22-dimethyl-12-oxa-15,18,22,25,27,29-hexazanonacyclo[18.16.0.02,14.05,13.06,11.015,19.021,29.023,28.030,35]hexatriaconta-1(20),2(14),3,5(13),6,8,10,16,23,25,27,30,32,34-tetradecaene (CID 123393908) is 36,36-diethyl-18,22-dimethyl-12-oxa-15,18,22,25,27,29-hexazanonacyclo[18.16.0.02,14.05,13.06,11.015,19.021,29.023,28.030,35]hexatriaconta-1(20),2(14),3,5(13),6,8,10,16,23,25,27,30,32,34-tetradecaene.
What is the SMILES notation for 36,36-diethyl-18,22-dimethyl-12-oxa-15,18,22,25,27,29-hexazanonacyclo[18.16.0.02,14.05,13.06,11.015,19.021,29.023,28.030,35]hexatriaconta-1(20),2(14),3,5(13),6,8,10,16,23,25,27,30,32,34-tetradecaene?
The canonical SMILES for 36,36-diethyl-18,22-dimethyl-12-oxa-15,18,22,25,27,29-hexazanonacyclo[18.16.0.02,14.05,13.06,11.015,19.021,29.023,28.030,35]hexatriaconta-1(20),2(14),3,5(13),6,8,10,16,23,25,27,30,32,34-tetradecaene is CCC1(CC)C2=C(C3N(C)C=CN3c3c2ccc2c3oc3ccccc32)C2N(C)c3cncnc3N2c2ccccc21.
What is the InChIKey of 36,36-diethyl-18,22-dimethyl-12-oxa-15,18,22,25,27,29-hexazanonacyclo[18.16.0.02,14.05,13.06,11.015,19.021,29.023,28.030,35]hexatriaconta-1(20),2(14),3,5(13),6,8,10,16,23,25,27,30,32,34-tetradecaene?
The InChIKey is RZKSEFIIRQGSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N6O/c1-5-35(6-2)24-12-8-9-13-25(24)41-32-26(19-36-20-37-32)39(4)34(41)28-29(35)23-16-15-22-21-11-7-10-14-27(21)42-31(22)30(23)40-18-17-38(3)33(28)40/h7-20,33-34H,5-6H2,1-4H3.
What are the key properties of 36,36-diethyl-18,22-dimethyl-12-oxa-15,18,22,25,27,29-hexazanonacyclo[18.16.0.02,14.05,13.06,11.015,19.021,29.023,28.030,35]hexatriaconta-1(20),2(14),3,5(13),6,8,10,16,23,25,27,30,32,34-tetradecaene?
36,36-diethyl-18,22-dimethyl-12-oxa-15,18,22,25,27,29-hexazanonacyclo[18.16.0.02,14.05,13.06,11.015,19.021,29.023,28.030,35]hexatriaconta-1(20),2(14),3,5(13),6,8,10,16,23,25,27,30,32,34-tetradecaene has a molecular weight of 552.68 g/mol, XLogP of 7.38, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 36,36-diethyl-18,22-dimethyl-12-oxa-15,18,22,25,27,29-hexazanonacyclo[18.16.0.02,14.05,13.06,11.015,19.021,29.023,28.030,35]hexatriaconta-1(20),2(14),3,5(13),6,8,10,16,23,25,27,30,32,34-tetradecaene is sourced from PubChem (CID 123393908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).