9-[(3Z,5E)-7-methylidene-9,10-dipyridin-2-yl-2H-1-benzoxonin-5-yl]-3-(2-pyridin-2-ylphenyl)carbazole

C46H32N4O — CID 118563542

IUPAC9-[(3Z,5E)-7-methylidene-9,10-dipyridin-2-yl-2H-1-benzoxonin-5-yl]-3-(2-pyridin-2-ylphenyl)carbazole
SMILESC=C1/C=C(n2c3ccccc3c3cc(-c4ccccc4-c4ccccn4)ccc32)\C=C/COc2cc(-c3ccccn3)c(-c3ccccn3)cc21
InChIInChI=1S/C46H32N4O/c1-31-27-33(13-12-26-51-46-30-39(43-19-8-11-25-49-43)38(29-37(31)46)42-18-7-10-24-48-42)50-44-20-5-4-16-36(44)40-28-32(21-22-45(40)50)34-14-2-3-15-35(34)41-17-6-9-23-47-41/h2-25,27-30H,1,26H2/b13-12-,33-27+
InChIKeyXCMVMLAXKGTIER-XJQFDBJQSA-N
MW656.79 g/mol
LogP11.15
Rot. Bonds5

About 9-[(3Z,5E)-7-methylidene-9,10-dipyridin-2-yl-2H-1-benzoxonin-5-yl]-3-(2-pyridin-2-ylphenyl)carbazole

9-[(3Z,5E)-7-methylidene-9,10-dipyridin-2-yl-2H-1-benzoxonin-5-yl]-3-(2-pyridin-2-ylphenyl)carbazole (PubChem CID 118563542) has the molecular formula C46H32N4O and a molecular weight of 656.79 g/mol. Its IUPAC name is 9-[(3Z,5E)-7-methylidene-9,10-dipyridin-2-yl-2H-1-benzoxonin-5-yl]-3-(2-pyridin-2-ylphenyl)carbazole.

Molecular Properties

Compound Name9-[(3Z,5E)-7-methylidene-9,10-dipyridin-2-yl-2H-1-benzoxonin-5-yl]-3-(2-pyridin-2-ylphenyl)carbazole
PubChem CID118563542
Molecular FormulaC46H32N4O
Molecular Weight656.79 g/mol
Exact Mass656.26
IUPAC Name9-[(3Z,5E)-7-methylidene-9,10-dipyridin-2-yl-2H-1-benzoxonin-5-yl]-3-(2-pyridin-2-ylphenyl)carbazole
SMILESC=C1/C=C(n2c3ccccc3c3cc(-c4ccccc4-c4ccccn4)ccc32)\C=C/COc2cc(-c3ccccn3)c(-c3ccccn3)cc21
InChIInChI=1S/C46H32N4O/c1-31-27-33(13-12-26-51-46-30-39(43-19-8-11-25-49-43)38(29-37(31)46)42-18-7-10-24-48-42)50-44-20-5-4-16-36(44)40-28-32(21-22-45(40)50)34-14-2-3-15-35(34)41-17-6-9-23-47-41/h2-25,27-30H,1,26H2/b13-12-,33-27+
InChIKeyXCMVMLAXKGTIER-XJQFDBJQSA-N
XLogP11.15
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(3Z,5E)-7-methylidene-9,10-dipyridin-2-yl-2H-1-benzoxonin-5-yl]-3-(2-pyridin-2-ylphenyl)carbazole?
The IUPAC name of 9-[(3Z,5E)-7-methylidene-9,10-dipyridin-2-yl-2H-1-benzoxonin-5-yl]-3-(2-pyridin-2-ylphenyl)carbazole (CID 118563542) is 9-[(3Z,5E)-7-methylidene-9,10-dipyridin-2-yl-2H-1-benzoxonin-5-yl]-3-(2-pyridin-2-ylphenyl)carbazole.
What is the SMILES notation for 9-[(3Z,5E)-7-methylidene-9,10-dipyridin-2-yl-2H-1-benzoxonin-5-yl]-3-(2-pyridin-2-ylphenyl)carbazole?
The canonical SMILES for 9-[(3Z,5E)-7-methylidene-9,10-dipyridin-2-yl-2H-1-benzoxonin-5-yl]-3-(2-pyridin-2-ylphenyl)carbazole is C=C1/C=C(n2c3ccccc3c3cc(-c4ccccc4-c4ccccn4)ccc32)\C=C/COc2cc(-c3ccccn3)c(-c3ccccn3)cc21.
What is the InChIKey of 9-[(3Z,5E)-7-methylidene-9,10-dipyridin-2-yl-2H-1-benzoxonin-5-yl]-3-(2-pyridin-2-ylphenyl)carbazole?
The InChIKey is XCMVMLAXKGTIER-XJQFDBJQSA-N. The full InChI is InChI=1S/C46H32N4O/c1-31-27-33(13-12-26-51-46-30-39(43-19-8-11-25-49-43)38(29-37(31)46)42-18-7-10-24-48-42)50-44-20-5-4-16-36(44)40-28-32(21-22-45(40)50)34-14-2-3-15-35(34)41-17-6-9-23-47-41/h2-25,27-30H,1,26H2/b13-12-,33-27+.
What are the key properties of 9-[(3Z,5E)-7-methylidene-9,10-dipyridin-2-yl-2H-1-benzoxonin-5-yl]-3-(2-pyridin-2-ylphenyl)carbazole?
9-[(3Z,5E)-7-methylidene-9,10-dipyridin-2-yl-2H-1-benzoxonin-5-yl]-3-(2-pyridin-2-ylphenyl)carbazole has a molecular weight of 656.79 g/mol, XLogP of 11.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3Z,5E)-7-methylidene-9,10-dipyridin-2-yl-2H-1-benzoxonin-5-yl]-3-(2-pyridin-2-ylphenyl)carbazole is sourced from PubChem (CID 118563542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).