(6E)-6-[(2E)-2-[2-(3,5-dimethylphenyl)-3-[(E)-2-(4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraene

C50H54N2O2 — CID 169131090

About (6E)-6-[(2E)-2-[2-(3,5-dimethylphenyl)-3-[(E)-2-(4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraene

(6E)-6-[(2E)-2-[2-(3,5-dimethylphenyl)-3-[(E)-2-(4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraene (PubChem CID 169131090) has the molecular formula C50H54N2O2 and a molecular weight of 714.99 g/mol. Its IUPAC name is (6E)-6-[(2E)-2-[2-(3,5-dimethylphenyl)-3-[(E)-2-(4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraene.

Molecular Properties

• Compound Name: (6E)-6-[(2E)-2-[2-(3,5-dimethylphenyl)-3-[(E)-2-(4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraene
• PubChem CID: 169131090
• Molecular Formula: C50H54N2O2
• Molecular Weight: 714.99 g/mol
• Exact Mass: 714.42
• IUPAC Name: (6E)-6-[(2E)-2-[2-(3,5-dimethylphenyl)-3-[(E)-2-(4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraene
• SMILES: CC1=C/C(=C\C=C2/CCCC(/C=C/C3=CC(C)Oc4c3cc3c5c4CCCN5CCC3)=C2c2cc(C)cc(C)c2)c2cc3c4c(c2O1)CCCN4CCC3
• InChI: InChI=1S/C50H54N2O2/c1-31-24-32(2)26-41(25-31)46-35(16-18-37-27-33(3)53-49-42-14-8-22-51-20-6-12-39(47(42)51)29-44(37)49)10-5-11-36(46)17-19-38-28-34(4)54-50-43-15-9-23-52-21-7-13-40(48(43)52)30-45(38)50/h16-19,24-30,33H,5-15,20-23H2,1-4H3/b18-16+,36-17+,38-19+
• InChIKey: GJOFNGQLNYKANT-QAFPUYHESA-N
• XLogP: 11.37
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.99
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[(2E)-2-[2-(3,5-dimethylphenyl)-3-[(E)-2-(4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraene?

The IUPAC name of (6E)-6-[(2E)-2-[2-(3,5-dimethylphenyl)-3-[(E)-2-(4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraene (CID 169131090) is (6E)-6-[(2E)-2-[2-(3,5-dimethylphenyl)-3-[(E)-2-(4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraene.

What is the SMILES notation for (6E)-6-[(2E)-2-[2-(3,5-dimethylphenyl)-3-[(E)-2-(4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraene?

The canonical SMILES for (6E)-6-[(2E)-2-[2-(3,5-dimethylphenyl)-3-[(E)-2-(4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraene is CC1=C/C(=C\C=C2/CCCC(/C=C/C3=CC(C)Oc4c3cc3c5c4CCCN5CCC3)=C2c2cc(C)cc(C)c2)c2cc3c4c(c2O1)CCCN4CCC3.

What is the InChIKey of (6E)-6-[(2E)-2-[2-(3,5-dimethylphenyl)-3-[(E)-2-(4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraene?

The InChIKey is GJOFNGQLNYKANT-QAFPUYHESA-N. The full InChI is InChI=1S/C50H54N2O2/c1-31-24-32(2)26-41(25-31)46-35(16-18-37-27-33(3)53-49-42-14-8-22-51-20-6-12-39(47(42)51)29-44(37)49)10-5-11-36(46)17-19-38-28-34(4)54-50-43-15-9-23-52-21-7-13-40(48(43)52)30-45(38)50/h16-19,24-30,33H,5-15,20-23H2,1-4H3/b18-16+,36-17+,38-19+.

What are the key properties of (6E)-6-[(2E)-2-[2-(3,5-dimethylphenyl)-3-[(E)-2-(4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraene?

(6E)-6-[(2E)-2-[2-(3,5-dimethylphenyl)-3-[(E)-2-(4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraene has a molecular weight of 714.99 g/mol, XLogP of 11.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[(2E)-2-[2-(3,5-dimethylphenyl)-3-[(E)-2-(4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraene is sourced from PubChem (CID 169131090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).