(3Z,7E)-1,6,6-triethyl-7-[9-methyl-7-(2-methylphenyl)-8H-purin-8-yl]-2-(2,4,6-trimethylphenyl)-1,5-dihydro-2,5-benzodiazecine

C40H48N6 — CID 145162384

IUPAC(3Z,7E)-1,6,6-triethyl-7-[9-methyl-7-(2-methylphenyl)-8H-purin-8-yl]-2-(2,4,6-trimethylphenyl)-1,5-dihydro-2,5-benzodiazecine
SMILESCCC1c2ccccc2/C=C(/C2N(C)c3ncncc3N2c2ccccc2C)C(CC)(CC)N/C=C\N1c1c(C)cc(C)cc1C
InChIInChI=1S/C40H48N6/c1-9-34-32-18-14-13-17-31(32)24-33(39-44(8)38-36(25-41-26-42-38)46(39)35-19-15-12-16-28(35)5)40(10-2,11-3)43-20-21-45(34)37-29(6)22-27(4)23-30(37)7/h12-26,34,39,43H,9-11H2,1-8H3/b21-20-,33-24-
InChIKeyAXNMYYXECPZCME-ZPSGNUPISA-N
MW612.87 g/mol
LogP9.30
Rot. Bonds6

About (3Z,7E)-1,6,6-triethyl-7-[9-methyl-7-(2-methylphenyl)-8H-purin-8-yl]-2-(2,4,6-trimethylphenyl)-1,5-dihydro-2,5-benzodiazecine

(3Z,7E)-1,6,6-triethyl-7-[9-methyl-7-(2-methylphenyl)-8H-purin-8-yl]-2-(2,4,6-trimethylphenyl)-1,5-dihydro-2,5-benzodiazecine (PubChem CID 145162384) has the molecular formula C40H48N6 and a molecular weight of 612.87 g/mol. Its IUPAC name is (3Z,7E)-1,6,6-triethyl-7-[9-methyl-7-(2-methylphenyl)-8H-purin-8-yl]-2-(2,4,6-trimethylphenyl)-1,5-dihydro-2,5-benzodiazecine.

Molecular Properties

Compound Name(3Z,7E)-1,6,6-triethyl-7-[9-methyl-7-(2-methylphenyl)-8H-purin-8-yl]-2-(2,4,6-trimethylphenyl)-1,5-dihydro-2,5-benzodiazecine
PubChem CID145162384
Molecular FormulaC40H48N6
Molecular Weight612.87 g/mol
Exact Mass612.39
IUPAC Name(3Z,7E)-1,6,6-triethyl-7-[9-methyl-7-(2-methylphenyl)-8H-purin-8-yl]-2-(2,4,6-trimethylphenyl)-1,5-dihydro-2,5-benzodiazecine
SMILESCCC1c2ccccc2/C=C(/C2N(C)c3ncncc3N2c2ccccc2C)C(CC)(CC)N/C=C\N1c1c(C)cc(C)cc1C
InChIInChI=1S/C40H48N6/c1-9-34-32-18-14-13-17-31(32)24-33(39-44(8)38-36(25-41-26-42-38)46(39)35-19-15-12-16-28(35)5)40(10-2,11-3)43-20-21-45(34)37-29(6)22-27(4)23-30(37)7/h12-26,34,39,43H,9-11H2,1-8H3/b21-20-,33-24-
InChIKeyAXNMYYXECPZCME-ZPSGNUPISA-N
XLogP9.30
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.87
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3Z,7E)-1,6,6-triethyl-7-[9-methyl-7-(2-methylphenyl)-8H-purin-8-yl]-2-(2,4,6-trimethylphenyl)-1,5-dihydro-2,5-benzodiazecine with MolForge

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Related Compounds

5,5-diethyl-7-methyl-6-methylidene-6aH-purino[9,8-a]quinoline
CID 145283578
1,2,4-trimethyl-2-[1-(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-yl]-4,6,8,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene
CID 167042896
5-[2-(7,8-dimethyl-8H-purin-9-yl)phenyl]-3b-methyl-1-(2,4,6-trimethylphenyl)-7,7a-dihydro-4H-phenanthro[9,10-b]pyrrole
CID 126760112
5,5-diethyl-6-[[7-methyl-2,9-bis(2-methylphenyl)-8H-purin-8-yl]methyl]-1-(2,4,6-trimethylphenyl)imidazo[2,1-a][2]benzazepin-4-ium
CID 123696714
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
(8R)-8-methyl-9-(2-methylphenyl)-7-phenyl-7,8-dihydropurin-7-ium iodide
CID 170140774
(2S)-1-(2,4-difluoro-6-methylphenyl)-2,3-dimethyl-2H-benzimidazole;(2R)-1-(2,4-difluoro-6-methylphenyl)-2,3-dimethyl-2H-imidazo[4,5-b]pyridine;(2S)-1-(2,4-difluoro-6-methylphenyl)-2,3-dimethyl-2H-imidazo[4,5-c]pyridine;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-1-(4-fluoro-2-methylphenyl)-2,3-dimethyl-2H-benzimidazole;(2R)-1-(4-fluoro-2-methylphenyl)-2,3-dimethyl-2H-imidazo[4,5-b]pyridine;(2S)-1-(4-fluoro-2-methylphenyl)-2,3-dimethyl-2H-imidazo[4,5-c]pyridine
CID 159124389
8,9-diethyl-13-pyridin-4-yl-1,13,15,17-tetrazatetracyclo[10.7.0.02,7.014,19]nonadeca-2,4,6,14,16,18-hexaene
CID 123592363
8,10-diethyl-9,10-dimethyl-12-thiophen-2-yl-1,12,15,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaene
CID 123269617
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
5,5,6-triethyl-7-propan-2-yl-6,6a-dihydropurino[7,8-a]quinoline
CID 123242421
5-ethenyl-6-methyl-7-pyridin-3-yl-6,6a-dihydro-5H-purino[7,8-a]quinoline
CID 139460775

Frequently Asked Questions

What is the IUPAC name of (3Z,7E)-1,6,6-triethyl-7-[9-methyl-7-(2-methylphenyl)-8H-purin-8-yl]-2-(2,4,6-trimethylphenyl)-1,5-dihydro-2,5-benzodiazecine?
The IUPAC name of (3Z,7E)-1,6,6-triethyl-7-[9-methyl-7-(2-methylphenyl)-8H-purin-8-yl]-2-(2,4,6-trimethylphenyl)-1,5-dihydro-2,5-benzodiazecine (CID 145162384) is (3Z,7E)-1,6,6-triethyl-7-[9-methyl-7-(2-methylphenyl)-8H-purin-8-yl]-2-(2,4,6-trimethylphenyl)-1,5-dihydro-2,5-benzodiazecine.
What is the SMILES notation for (3Z,7E)-1,6,6-triethyl-7-[9-methyl-7-(2-methylphenyl)-8H-purin-8-yl]-2-(2,4,6-trimethylphenyl)-1,5-dihydro-2,5-benzodiazecine?
The canonical SMILES for (3Z,7E)-1,6,6-triethyl-7-[9-methyl-7-(2-methylphenyl)-8H-purin-8-yl]-2-(2,4,6-trimethylphenyl)-1,5-dihydro-2,5-benzodiazecine is CCC1c2ccccc2/C=C(/C2N(C)c3ncncc3N2c2ccccc2C)C(CC)(CC)N/C=C\N1c1c(C)cc(C)cc1C.
What is the InChIKey of (3Z,7E)-1,6,6-triethyl-7-[9-methyl-7-(2-methylphenyl)-8H-purin-8-yl]-2-(2,4,6-trimethylphenyl)-1,5-dihydro-2,5-benzodiazecine?
The InChIKey is AXNMYYXECPZCME-ZPSGNUPISA-N. The full InChI is InChI=1S/C40H48N6/c1-9-34-32-18-14-13-17-31(32)24-33(39-44(8)38-36(25-41-26-42-38)46(39)35-19-15-12-16-28(35)5)40(10-2,11-3)43-20-21-45(34)37-29(6)22-27(4)23-30(37)7/h12-26,34,39,43H,9-11H2,1-8H3/b21-20-,33-24-.
What are the key properties of (3Z,7E)-1,6,6-triethyl-7-[9-methyl-7-(2-methylphenyl)-8H-purin-8-yl]-2-(2,4,6-trimethylphenyl)-1,5-dihydro-2,5-benzodiazecine?
(3Z,7E)-1,6,6-triethyl-7-[9-methyl-7-(2-methylphenyl)-8H-purin-8-yl]-2-(2,4,6-trimethylphenyl)-1,5-dihydro-2,5-benzodiazecine has a molecular weight of 612.87 g/mol, XLogP of 9.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7E)-1,6,6-triethyl-7-[9-methyl-7-(2-methylphenyl)-8H-purin-8-yl]-2-(2,4,6-trimethylphenyl)-1,5-dihydro-2,5-benzodiazecine is sourced from PubChem (CID 145162384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).