(Z)-2-[(Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)prop-1-enyl]-3-(carbazol-9-ylmethyl)but-2-enedinitrile

C38H24N4O — CID 166027815

About (Z)-2-[(Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)prop-1-enyl]-3-(carbazol-9-ylmethyl)but-2-enedinitrile

(Z)-2-[(Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)prop-1-enyl]-3-(carbazol-9-ylmethyl)but-2-enedinitrile (PubChem CID 166027815) has the molecular formula C38H24N4O and a molecular weight of 552.64 g/mol. Its IUPAC name is (Z)-2-[(Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)prop-1-enyl]-3-(carbazol-9-ylmethyl)but-2-enedinitrile.

Molecular Properties

• Compound Name: (Z)-2-[(Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)prop-1-enyl]-3-(carbazol-9-ylmethyl)but-2-enedinitrile
• PubChem CID: 166027815
• Molecular Formula: C38H24N4O
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.20
• IUPAC Name: (Z)-2-[(Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)prop-1-enyl]-3-(carbazol-9-ylmethyl)but-2-enedinitrile
• SMILES: N#CC(/C=C\Cn1c2ccccc2c2c3oc4ccccc4c3ccc21)=C(\C#N)Cn1c2ccccc2c2ccccc21
• InChI: InChI=1S/C38H24N4O/c39-22-25(26(23-40)24-42-32-15-5-1-11-27(32)28-12-2-6-16-33(28)42)10-9-21-41-34-17-7-3-14-31(34)37-35(41)20-19-30-29-13-4-8-18-36(29)43-38(30)37/h1-20H,21,24H2/b10-9-,26-25+
• InChIKey: DAWKXAUWKRWEPN-HVMFBAIZSA-N
• XLogP: 9.40
• TPSA: 70.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)prop-1-enyl]-3-(carbazol-9-ylmethyl)but-2-enedinitrile?

The IUPAC name of (Z)-2-[(Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)prop-1-enyl]-3-(carbazol-9-ylmethyl)but-2-enedinitrile (CID 166027815) is (Z)-2-[(Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)prop-1-enyl]-3-(carbazol-9-ylmethyl)but-2-enedinitrile.

What is the SMILES notation for (Z)-2-[(Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)prop-1-enyl]-3-(carbazol-9-ylmethyl)but-2-enedinitrile?

The canonical SMILES for (Z)-2-[(Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)prop-1-enyl]-3-(carbazol-9-ylmethyl)but-2-enedinitrile is N#CC(/C=C\Cn1c2ccccc2c2c3oc4ccccc4c3ccc21)=C(\C#N)Cn1c2ccccc2c2ccccc21.

What is the InChIKey of (Z)-2-[(Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)prop-1-enyl]-3-(carbazol-9-ylmethyl)but-2-enedinitrile?

The InChIKey is DAWKXAUWKRWEPN-HVMFBAIZSA-N. The full InChI is InChI=1S/C38H24N4O/c39-22-25(26(23-40)24-42-32-15-5-1-11-27(32)28-12-2-6-16-33(28)42)10-9-21-41-34-17-7-3-14-31(34)37-35(41)20-19-30-29-13-4-8-18-36(29)43-38(30)37/h1-20H,21,24H2/b10-9-,26-25+.

What are the key properties of (Z)-2-[(Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)prop-1-enyl]-3-(carbazol-9-ylmethyl)but-2-enedinitrile?

(Z)-2-[(Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)prop-1-enyl]-3-(carbazol-9-ylmethyl)but-2-enedinitrile has a molecular weight of 552.64 g/mol, XLogP of 9.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[(Z)-3-([1]benzofuro[3,2-c]carbazol-5-yl)prop-1-enyl]-3-(carbazol-9-ylmethyl)but-2-enedinitrile is sourced from PubChem (CID 166027815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).