(2E)-3,3-dimethyl-2-[(2Z)-penta-2,4-dienylidene]-1H-indene;3-(9-methylcarbazol-3-yl)-9-phenylcarbazole

C47H40N2 — CID 142356733

About (2E)-3,3-dimethyl-2-[(2Z)-penta-2,4-dienylidene]-1H-indene;3-(9-methylcarbazol-3-yl)-9-phenylcarbazole

(2E)-3,3-dimethyl-2-[(2Z)-penta-2,4-dienylidene]-1H-indene;3-(9-methylcarbazol-3-yl)-9-phenylcarbazole (PubChem CID 142356733) has the molecular formula C47H40N2 and a molecular weight of 632.85 g/mol. Its IUPAC name is (2E)-3,3-dimethyl-2-[(2Z)-penta-2,4-dienylidene]-1H-indene;3-(9-methylcarbazol-3-yl)-9-phenylcarbazole.

Molecular Properties

• Compound Name: (2E)-3,3-dimethyl-2-[(2Z)-penta-2,4-dienylidene]-1H-indene;3-(9-methylcarbazol-3-yl)-9-phenylcarbazole
• PubChem CID: 142356733
• Molecular Formula: C47H40N2
• Molecular Weight: 632.85 g/mol
• Exact Mass: 632.32
• IUPAC Name: (2E)-3,3-dimethyl-2-[(2Z)-penta-2,4-dienylidene]-1H-indene;3-(9-methylcarbazol-3-yl)-9-phenylcarbazole
• SMILES: C=C/C=C\C=C1/Cc2ccccc2C1(C)C.Cn1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc21
• InChI: InChI=1S/C31H22N2.C16H18/c1-32-28-13-7-5-11-24(28)26-19-21(15-17-29(26)32)22-16-18-31-27(20-22)25-12-6-8-14-30(25)33(31)23-9-3-2-4-10-23;1-4-5-6-10-14-12-13-9-7-8-11-15(13)16(14,2)3/h2-20H,1H3;4-11H,1,12H2,2-3H3/b;6-5-,14-10+
• InChIKey: IVMIPWPOZTZTDH-UBCGQENLSA-N
• XLogP: 12.28
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.85
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-3,3-dimethyl-2-[(2Z)-penta-2,4-dienylidene]-1H-indene;3-(9-methylcarbazol-3-yl)-9-phenylcarbazole?

The IUPAC name of (2E)-3,3-dimethyl-2-[(2Z)-penta-2,4-dienylidene]-1H-indene;3-(9-methylcarbazol-3-yl)-9-phenylcarbazole (CID 142356733) is (2E)-3,3-dimethyl-2-[(2Z)-penta-2,4-dienylidene]-1H-indene;3-(9-methylcarbazol-3-yl)-9-phenylcarbazole.

What is the SMILES notation for (2E)-3,3-dimethyl-2-[(2Z)-penta-2,4-dienylidene]-1H-indene;3-(9-methylcarbazol-3-yl)-9-phenylcarbazole?

The canonical SMILES for (2E)-3,3-dimethyl-2-[(2Z)-penta-2,4-dienylidene]-1H-indene;3-(9-methylcarbazol-3-yl)-9-phenylcarbazole is C=C/C=C\C=C1/Cc2ccccc2C1(C)C.Cn1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc21.

What is the InChIKey of (2E)-3,3-dimethyl-2-[(2Z)-penta-2,4-dienylidene]-1H-indene;3-(9-methylcarbazol-3-yl)-9-phenylcarbazole?

The InChIKey is IVMIPWPOZTZTDH-UBCGQENLSA-N. The full InChI is InChI=1S/C31H22N2.C16H18/c1-32-28-13-7-5-11-24(28)26-19-21(15-17-29(26)32)22-16-18-31-27(20-22)25-12-6-8-14-30(25)33(31)23-9-3-2-4-10-23;1-4-5-6-10-14-12-13-9-7-8-11-15(13)16(14,2)3/h2-20H,1H3;4-11H,1,12H2,2-3H3/b;6-5-,14-10+.

What are the key properties of (2E)-3,3-dimethyl-2-[(2Z)-penta-2,4-dienylidene]-1H-indene;3-(9-methylcarbazol-3-yl)-9-phenylcarbazole?

(2E)-3,3-dimethyl-2-[(2Z)-penta-2,4-dienylidene]-1H-indene;3-(9-methylcarbazol-3-yl)-9-phenylcarbazole has a molecular weight of 632.85 g/mol, XLogP of 12.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3,3-dimethyl-2-[(2Z)-penta-2,4-dienylidene]-1H-indene;3-(9-methylcarbazol-3-yl)-9-phenylcarbazole is sourced from PubChem (CID 142356733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).