(2E)-N-(1-phenylethylidene)-N'-[1-(11-phenylindolo[2,3-a]carbazol-12-yl)ethenyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide

C42H34N4 — CID 144968022

About (2E)-N-(1-phenylethylidene)-N'-[1-(11-phenylindolo[2,3-a]carbazol-12-yl)ethenyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide

(2E)-N-(1-phenylethylidene)-N'-[1-(11-phenylindolo[2,3-a]carbazol-12-yl)ethenyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide (PubChem CID 144968022) has the molecular formula C42H34N4 and a molecular weight of 594.76 g/mol. Its IUPAC name is (2E)-N-(1-phenylethylidene)-N'-[1-(11-phenylindolo[2,3-a]carbazol-12-yl)ethenyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide.

Molecular Properties

• Compound Name: (2E)-N-(1-phenylethylidene)-N'-[1-(11-phenylindolo[2,3-a]carbazol-12-yl)ethenyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide
• PubChem CID: 144968022
• Molecular Formula: C42H34N4
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.28
• IUPAC Name: (2E)-N-(1-phenylethylidene)-N'-[1-(11-phenylindolo[2,3-a]carbazol-12-yl)ethenyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide
• SMILES: C=C/C=C(\C=C/C)C(=N/C(=C)n1c2ccccc2c2ccc3c4ccccc4n(-c4ccccc4)c3c21)/N=C(\C)c1ccccc1
• InChI: InChI=1S/C42H34N4/c1-5-17-32(18-6-2)42(43-29(3)31-19-9-7-10-20-31)44-30(4)45-38-25-15-13-23-34(38)36-27-28-37-35-24-14-16-26-39(35)46(41(37)40(36)45)33-21-11-8-12-22-33/h5-28H,1,4H2,2-3H3/b18-6-,32-17+,43-29+,44-42-
• InChIKey: OKYFVBCJJRXZLP-RYQUVFRSSA-N
• XLogP: 10.92
• TPSA: 34.58 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(1-phenylethylidene)-N'-[1-(11-phenylindolo[2,3-a]carbazol-12-yl)ethenyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide?

The IUPAC name of (2E)-N-(1-phenylethylidene)-N'-[1-(11-phenylindolo[2,3-a]carbazol-12-yl)ethenyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide (CID 144968022) is (2E)-N-(1-phenylethylidene)-N'-[1-(11-phenylindolo[2,3-a]carbazol-12-yl)ethenyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide.

What is the SMILES notation for (2E)-N-(1-phenylethylidene)-N'-[1-(11-phenylindolo[2,3-a]carbazol-12-yl)ethenyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide?

The canonical SMILES for (2E)-N-(1-phenylethylidene)-N'-[1-(11-phenylindolo[2,3-a]carbazol-12-yl)ethenyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide is C=C/C=C(\C=C/C)C(=N/C(=C)n1c2ccccc2c2ccc3c4ccccc4n(-c4ccccc4)c3c21)/N=C(\C)c1ccccc1.

What is the InChIKey of (2E)-N-(1-phenylethylidene)-N'-[1-(11-phenylindolo[2,3-a]carbazol-12-yl)ethenyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide?

The InChIKey is OKYFVBCJJRXZLP-RYQUVFRSSA-N. The full InChI is InChI=1S/C42H34N4/c1-5-17-32(18-6-2)42(43-29(3)31-19-9-7-10-20-31)44-30(4)45-38-25-15-13-23-34(38)36-27-28-37-35-24-14-16-26-39(35)46(41(37)40(36)45)33-21-11-8-12-22-33/h5-28H,1,4H2,2-3H3/b18-6-,32-17+,43-29+,44-42-.

What are the key properties of (2E)-N-(1-phenylethylidene)-N'-[1-(11-phenylindolo[2,3-a]carbazol-12-yl)ethenyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide?

(2E)-N-(1-phenylethylidene)-N'-[1-(11-phenylindolo[2,3-a]carbazol-12-yl)ethenyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide has a molecular weight of 594.76 g/mol, XLogP of 10.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-(1-phenylethylidene)-N'-[1-(11-phenylindolo[2,3-a]carbazol-12-yl)ethenyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide is sourced from PubChem (CID 144968022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).