19-(6-cyclohexa-2,4-dien-1-yl-4-methyl-2-phenylcyclohex-2-en-1-yl)-5-(2,6-dimethylphenyl)-9-oxa-12,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-3(8),6,13(18)-triene

C43H48N2O — CID 166657723

IUPAC19-(6-cyclohexa-2,4-dien-1-yl-4-methyl-2-phenylcyclohex-2-en-1-yl)-5-(2,6-dimethylphenyl)-9-oxa-12,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-3(8),6,13(18)-triene
SMILESCc1cccc(C)c1C1C=CC2=C(C1)C1C(CN3C4=C(CCCC4)N(C4C(c5ccccc5)=CC(C)CC4C4C=CC=CC4)C13)O2
InChIInChI=1S/C43H48N2O/c1-27-23-33(30-15-6-4-7-16-30)42(34(24-27)31-17-8-5-9-18-31)45-37-20-11-10-19-36(37)44-26-39-41(43(44)45)35-25-32(21-22-38(35)46-39)40-28(2)13-12-14-29(40)3/h4-9,12-17,21-23,27,31-32,34,39,41-43H,10-11,18-20,24-26H2,1-3H3
InChIKeyLAAHXLUWOWOJFK-UHFFFAOYSA-N
MW608.87 g/mol
LogP9.60
Rot. Bonds4

About 19-(6-cyclohexa-2,4-dien-1-yl-4-methyl-2-phenylcyclohex-2-en-1-yl)-5-(2,6-dimethylphenyl)-9-oxa-12,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-3(8),6,13(18)-triene

19-(6-cyclohexa-2,4-dien-1-yl-4-methyl-2-phenylcyclohex-2-en-1-yl)-5-(2,6-dimethylphenyl)-9-oxa-12,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-3(8),6,13(18)-triene (PubChem CID 166657723) has the molecular formula C43H48N2O and a molecular weight of 608.87 g/mol. Its IUPAC name is 19-(6-cyclohexa-2,4-dien-1-yl-4-methyl-2-phenylcyclohex-2-en-1-yl)-5-(2,6-dimethylphenyl)-9-oxa-12,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-3(8),6,13(18)-triene.

Molecular Properties

Compound Name19-(6-cyclohexa-2,4-dien-1-yl-4-methyl-2-phenylcyclohex-2-en-1-yl)-5-(2,6-dimethylphenyl)-9-oxa-12,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-3(8),6,13(18)-triene
PubChem CID166657723
Molecular FormulaC43H48N2O
Molecular Weight608.87 g/mol
Exact Mass608.38
IUPAC Name19-(6-cyclohexa-2,4-dien-1-yl-4-methyl-2-phenylcyclohex-2-en-1-yl)-5-(2,6-dimethylphenyl)-9-oxa-12,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-3(8),6,13(18)-triene
SMILESCc1cccc(C)c1C1C=CC2=C(C1)C1C(CN3C4=C(CCCC4)N(C4C(c5ccccc5)=CC(C)CC4C4C=CC=CC4)C13)O2
InChIInChI=1S/C43H48N2O/c1-27-23-33(30-15-6-4-7-16-30)42(34(24-27)31-17-8-5-9-18-31)45-37-20-11-10-19-36(37)44-26-39-41(43(44)45)35-25-32(21-22-38(35)46-39)40-28(2)13-12-14-29(40)3/h4-9,12-17,21-23,27,31-32,34,39,41-43H,10-11,18-20,24-26H2,1-3H3
InChIKeyLAAHXLUWOWOJFK-UHFFFAOYSA-N
XLogP9.60
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.87
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 19-(6-cyclohexa-2,4-dien-1-yl-4-methyl-2-phenylcyclohex-2-en-1-yl)-5-(2,6-dimethylphenyl)-9-oxa-12,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-3(8),6,13(18)-triene with MolForge

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Related Compounds

9-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[9-[4-(5-cyclohexa-2,4-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,5,6,7,8,9a-octahydrocarbazol-2-yl]-1,2,4b,5,6,8a-hexahydrocarbazole
CID 167154564
6-cyclohexa-2,4-dien-1-yl-1-methyl-2-(2-methylspiro[1,2,4a,9a-tetrahydrofluorene-9,9'-1,2,7,8-tetrahydrofluorene]-2'-yl)-4-phenyl-2H-1,3,5-triazine
CID 167056617
2-cyclohexa-2,4-dien-1-yl-4-(4-methylphenyl)-1,2-dihydropyridine
CID 145261419
12-cyclohexa-2,4-dien-1-yl-4-methyl-7-phenylbenzo[k]fluoranthene
CID 143872518
9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-phenylanthracene
CID 123534233
2-cyclohexa-2,4-dien-1-yl-4-propan-2-yl-3,4-dihydro-2H-chromene
CID 163387067
2-cyclohexa-2,4-dien-1-yl-10-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole
CID 167045940
3-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2,4-triazole
CID 149086143
2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4,6-bis(2-phenylphenyl)benzene-1,3,5-triol
CID 142403071
3-(4-tert-butylphenyl)-5-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-1,2,4-triazole
CID 126683039
3-(2,6-dimethylphenyl)-6-methylsulfanyl-2,3-dihydropyridine
CID 163208665
ethane;1-fluoro-2-methylbenzene;5-methylcyclohexa-1,3-diene
CID 143151929

Frequently Asked Questions

What is the IUPAC name of 19-(6-cyclohexa-2,4-dien-1-yl-4-methyl-2-phenylcyclohex-2-en-1-yl)-5-(2,6-dimethylphenyl)-9-oxa-12,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-3(8),6,13(18)-triene?
The IUPAC name of 19-(6-cyclohexa-2,4-dien-1-yl-4-methyl-2-phenylcyclohex-2-en-1-yl)-5-(2,6-dimethylphenyl)-9-oxa-12,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-3(8),6,13(18)-triene (CID 166657723) is 19-(6-cyclohexa-2,4-dien-1-yl-4-methyl-2-phenylcyclohex-2-en-1-yl)-5-(2,6-dimethylphenyl)-9-oxa-12,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-3(8),6,13(18)-triene.
What is the SMILES notation for 19-(6-cyclohexa-2,4-dien-1-yl-4-methyl-2-phenylcyclohex-2-en-1-yl)-5-(2,6-dimethylphenyl)-9-oxa-12,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-3(8),6,13(18)-triene?
The canonical SMILES for 19-(6-cyclohexa-2,4-dien-1-yl-4-methyl-2-phenylcyclohex-2-en-1-yl)-5-(2,6-dimethylphenyl)-9-oxa-12,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-3(8),6,13(18)-triene is Cc1cccc(C)c1C1C=CC2=C(C1)C1C(CN3C4=C(CCCC4)N(C4C(c5ccccc5)=CC(C)CC4C4C=CC=CC4)C13)O2.
What is the InChIKey of 19-(6-cyclohexa-2,4-dien-1-yl-4-methyl-2-phenylcyclohex-2-en-1-yl)-5-(2,6-dimethylphenyl)-9-oxa-12,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-3(8),6,13(18)-triene?
The InChIKey is LAAHXLUWOWOJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N2O/c1-27-23-33(30-15-6-4-7-16-30)42(34(24-27)31-17-8-5-9-18-31)45-37-20-11-10-19-36(37)44-26-39-41(43(44)45)35-25-32(21-22-38(35)46-39)40-28(2)13-12-14-29(40)3/h4-9,12-17,21-23,27,31-32,34,39,41-43H,10-11,18-20,24-26H2,1-3H3.
What are the key properties of 19-(6-cyclohexa-2,4-dien-1-yl-4-methyl-2-phenylcyclohex-2-en-1-yl)-5-(2,6-dimethylphenyl)-9-oxa-12,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-3(8),6,13(18)-triene?
19-(6-cyclohexa-2,4-dien-1-yl-4-methyl-2-phenylcyclohex-2-en-1-yl)-5-(2,6-dimethylphenyl)-9-oxa-12,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-3(8),6,13(18)-triene has a molecular weight of 608.87 g/mol, XLogP of 9.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(6-cyclohexa-2,4-dien-1-yl-4-methyl-2-phenylcyclohex-2-en-1-yl)-5-(2,6-dimethylphenyl)-9-oxa-12,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-3(8),6,13(18)-triene is sourced from PubChem (CID 166657723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).