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

C38H30N6O — CID 139537713

IUPAC18-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
SMILESC=C1CC2c3ccc4c(oc5ccccc54)c3N3C=CN(C)C3C2C2N(c3ccccc3)c3nccnc3N2c2ccccc21
InChIInChI=1S/C38H30N6O/c1-23-22-29-27-16-17-28-26-13-7-9-15-31(26)45-34(28)33(27)42-21-20-41(2)37(42)32(29)38-43(24-10-4-3-5-11-24)35-36(40-19-18-39-35)44(38)30-14-8-6-12-25(23)30/h3-21,29,32,37-38H,1,22H2,2H3
InChIKeyOYJXEKUBPVHBIC-UHFFFAOYSA-N
MW586.70 g/mol
LogP8.37
Rot. Bonds1

About 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

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 (PubChem CID 139537713) has the molecular formula C38H30N6O and a molecular weight of 586.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-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
PubChem CID139537713
Molecular FormulaC38H30N6O
Molecular Weight586.70 g/mol
Exact Mass586.25
IUPAC Name18-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
SMILESC=C1CC2c3ccc4c(oc5ccccc54)c3N3C=CN(C)C3C2C2N(c3ccccc3)c3nccnc3N2c2ccccc21
InChIInChI=1S/C38H30N6O/c1-23-22-29-27-16-17-28-26-13-7-9-15-31(26)45-34(28)33(27)42-21-20-41(2)37(42)32(29)38-43(24-10-4-3-5-11-24)35-36(40-19-18-39-35)44(38)30-14-8-6-12-25(23)30/h3-21,29,32,37-38H,1,22H2,2H3
InChIKeyOYJXEKUBPVHBIC-UHFFFAOYSA-N
XLogP8.37
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
(2S)-2-methyl-3-(3-methyldibenzofuran-4-yl)-1-phenyl-2H-imidazo[4,5-b]pyrazine;(2R)-2-methyl-1-(3-methyldibenzofuran-4-yl)-3-phenyl-2H-imidazo[4,5-b]pyridine;(2S)-2-methyl-3-(3-methyldibenzofuran-4-yl)-1-phenyl-2H-imidazo[4,5-b]pyridine;(2S)-2-methyl-1-(3-methyldibenzofuran-4-yl)-3-propan-2-yl-2H-imidazo[4,5-b]pyrazine;(2S)-2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-imidazole
CID 161286622
1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole;2-methyl-3-(3-methyldibenzofuran-4-yl)-1-phenyl-2H-imidazo[4,5-b]pyrazine;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-phenyl-2H-imidazo[4,5-b]pyridine;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazole;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-imidazole
CID 162297075
bis(1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole);2-methyl-3-(3-methyldibenzofuran-4-yl)-1-phenyl-2H-imidazo[4,5-b]pyrazine;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-benzimidazole;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-imidazole
CID 162297087
17-methylidene-32-phenyl-3-propan-2-yl-3,8,10,25,27,30,32-heptazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4(9),5,7,11,13,15,19,21,23,26,28,30-dodecaene
CID 130358944
(2R)-1-(3,5-dimethylphenyl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyrazine
CID 134371464
methane;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-phenyl-2H-imidazo[4,5-b]pyridine;2-methyl-3-(3-methyldibenzofuran-4-yl)-1-phenyl-2H-imidazo[4,5-b]pyridine;bis(2-methyl-1-(3-methyldibenzofuran-4-yl)-3-propan-2-yl-2H-imidazo[4,5-b]pyrazine);2-methyl-3-(3-methyldibenzofuran-4-yl)-1-propan-2-yl-2H-imidazo[4,5-b]pyridine
CID 162269247
1-methyl-17-methylidene-3,28,29-triphenyl-3,5,8,10,26,29-hexazaheptacyclo[17.11.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene
CID 137386747
3,5-dimethyl-4-[1-methyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-4,5-dihydro-3aH-imidazo[1,2-a]quinoline
CID 126497137
(2S)-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyridine;(2S)-1-[2,6-di(propan-2-yl)phenyl]-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole;(2S)-2-methyl-1-(3-methyldibenzofuran-4-yl)-3-phenyl-2H-benzimidazole;(2S)-2-methyl-1-(3-methyldibenzofuran-4-yl)-3-phenyl-2H-imidazole;(2S)-2-methyl-1-(3-methyldibenzofuran-4-yl)-3-propan-2-yl-2H-benzimidazole
CID 159026116
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CC2c3ccc4c(oc5ccccc54)c3N3C=CN(C)C3C2C2N(c3ccccc3)c3nccnc3N2c2ccccc21.
What is the InChIKey of 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?
The InChIKey is OYJXEKUBPVHBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N6O/c1-23-22-29-27-16-17-28-26-13-7-9-15-31(26)45-34(28)33(27)42-21-20-41(2)37(42)32(29)38-43(24-10-4-3-5-11-24)35-36(40-19-18-39-35)44(38)30-14-8-6-12-25(23)30/h3-21,29,32,37-38H,1,22H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 586.70 g/mol, XLogP of 8.37, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139537713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).