2-[2-[(E)-2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]propanedinitrile

C41H38N4O2 — CID 89279316

IUPAC2-[2-[(E)-2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]propanedinitrile
SMILESCn1c2ccccc2c2cc(/C=C/C3=CC(=C(C#N)C#N)C=C(/C=C/c4cc5c6c(c4O)C(C)(C)CCN6CCC5(C)C)O3)ccc21
InChIInChI=1S/C41H38N4O2/c1-40(2)16-18-45-19-17-41(3,4)37-38(45)34(40)23-27(39(37)46)12-14-31-22-28(29(24-42)25-43)21-30(47-31)13-10-26-11-15-36-33(20-26)32-8-6-7-9-35(32)44(36)5/h6-15,20-23,46H,16-19H2,1-5H3/b13-10+,14-12+
InChIKeyVOCDVBIYKVXKJY-ADWQEOMMSA-N
MW618.78 g/mol
LogP9.07
Rot. Bonds4

About 2-[2-[(E)-2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]propanedinitrile

2-[2-[(E)-2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]propanedinitrile (PubChem CID 89279316) has the molecular formula C41H38N4O2 and a molecular weight of 618.78 g/mol. Its IUPAC name is 2-[2-[(E)-2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[(E)-2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]propanedinitrile
PubChem CID89279316
Molecular FormulaC41H38N4O2
Molecular Weight618.78 g/mol
Exact Mass618.30
IUPAC Name2-[2-[(E)-2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]propanedinitrile
SMILESCn1c2ccccc2c2cc(/C=C/C3=CC(=C(C#N)C#N)C=C(/C=C/c4cc5c6c(c4O)C(C)(C)CCN6CCC5(C)C)O3)ccc21
InChIInChI=1S/C41H38N4O2/c1-40(2)16-18-45-19-17-41(3,4)37-38(45)34(40)23-27(39(37)46)12-14-31-22-28(29(24-42)25-43)21-30(47-31)13-10-26-11-15-36-33(20-26)32-8-6-7-9-35(32)44(36)5/h6-15,20-23,46H,16-19H2,1-5H3/b13-10+,14-12+
InChIKeyVOCDVBIYKVXKJY-ADWQEOMMSA-N
XLogP9.07
TPSA85.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[(E)-2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]propanedinitrile (CID 89279316) is 2-[2-[(E)-2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[(E)-2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[(E)-2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]propanedinitrile is Cn1c2ccccc2c2cc(/C=C/C3=CC(=C(C#N)C#N)C=C(/C=C/c4cc5c6c(c4O)C(C)(C)CCN6CCC5(C)C)O3)ccc21.
What is the InChIKey of 2-[2-[(E)-2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
The InChIKey is VOCDVBIYKVXKJY-ADWQEOMMSA-N. The full InChI is InChI=1S/C41H38N4O2/c1-40(2)16-18-45-19-17-41(3,4)37-38(45)34(40)23-27(39(37)46)12-14-31-22-28(29(24-42)25-43)21-30(47-31)13-10-26-11-15-36-33(20-26)32-8-6-7-9-35(32)44(36)5/h6-15,20-23,46H,16-19H2,1-5H3/b13-10+,14-12+.
What are the key properties of 2-[2-[(E)-2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
2-[2-[(E)-2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 618.78 g/mol, XLogP of 9.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 89279316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).