2,5-bis[2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzene-1,4-dicarbonitrile

C44H50N4O2 — CID 74006497

IUPAC2,5-bis[2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzene-1,4-dicarbonitrile
SMILESCC1(C)CCN2CCC(C)(C)c3c(O)c(C=Cc4cc(C#N)c(C=Cc5cc6c7c(c5O)C(C)(C)CCN7CCC6(C)C)cc4C#N)cc1c32
InChIInChI=1S/C44H50N4O2/c1-41(2)13-17-47-19-15-43(5,6)35-37(47)33(41)23-29(39(35)49)11-9-27-21-32(26-46)28(22-31(27)25-45)10-12-30-24-34-38-36(40(30)50)44(7,8)16-20-48(38)18-14-42(34,3)4/h9-12,21-24,49-50H,13-20H2,1-8H3
InChIKeyPFGWFQKUPZGKIL-UHFFFAOYSA-N
MW666.91 g/mol
LogP9.52
Rot. Bonds4

About 2,5-bis[2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzene-1,4-dicarbonitrile

2,5-bis[2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzene-1,4-dicarbonitrile (PubChem CID 74006497) has the molecular formula C44H50N4O2 and a molecular weight of 666.91 g/mol. Its IUPAC name is 2,5-bis[2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,5-bis[2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzene-1,4-dicarbonitrile
PubChem CID74006497
Molecular FormulaC44H50N4O2
Molecular Weight666.91 g/mol
Exact Mass666.39
IUPAC Name2,5-bis[2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzene-1,4-dicarbonitrile
SMILESCC1(C)CCN2CCC(C)(C)c3c(O)c(C=Cc4cc(C#N)c(C=Cc5cc6c7c(c5O)C(C)(C)CCN7CCC6(C)C)cc4C#N)cc1c32
InChIInChI=1S/C44H50N4O2/c1-41(2)13-17-47-19-15-43(5,6)35-37(47)33(41)23-29(39(35)49)11-9-27-21-32(26-46)28(22-31(27)25-45)10-12-30-24-34-38-36(40(30)50)44(7,8)16-20-48(38)18-14-42(34,3)4/h9-12,21-24,49-50H,13-20H2,1-8H3
InChIKeyPFGWFQKUPZGKIL-UHFFFAOYSA-N
XLogP9.52
TPSA94.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.91
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzene-1,4-dicarbonitrile?
The IUPAC name of 2,5-bis[2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzene-1,4-dicarbonitrile (CID 74006497) is 2,5-bis[2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,5-bis[2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,5-bis[2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzene-1,4-dicarbonitrile is CC1(C)CCN2CCC(C)(C)c3c(O)c(C=Cc4cc(C#N)c(C=Cc5cc6c7c(c5O)C(C)(C)CCN7CCC6(C)C)cc4C#N)cc1c32.
What is the InChIKey of 2,5-bis[2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzene-1,4-dicarbonitrile?
The InChIKey is PFGWFQKUPZGKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N4O2/c1-41(2)13-17-47-19-15-43(5,6)35-37(47)33(41)23-29(39(35)49)11-9-27-21-32(26-46)28(22-31(27)25-45)10-12-30-24-34-38-36(40(30)50)44(7,8)16-20-48(38)18-14-42(34,3)4/h9-12,21-24,49-50H,13-20H2,1-8H3.
What are the key properties of 2,5-bis[2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzene-1,4-dicarbonitrile?
2,5-bis[2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzene-1,4-dicarbonitrile has a molecular weight of 666.91 g/mol, XLogP of 9.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzene-1,4-dicarbonitrile is sourced from PubChem (CID 74006497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).