2-[[7-[(1,3-dioxoinden-2-ylidene)methyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]indene-1,3-dione

C51H29NO4 — CID 155430396

About 2-[[7-[(1,3-dioxoinden-2-ylidene)methyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]indene-1,3-dione

2-[[7-[(1,3-dioxoinden-2-ylidene)methyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]indene-1,3-dione (PubChem CID 155430396) has the molecular formula C51H29NO4 and a molecular weight of 719.80 g/mol. Its IUPAC name is 2-[[7-[(1,3-dioxoinden-2-ylidene)methyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[7-[(1,3-dioxoinden-2-ylidene)methyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]indene-1,3-dione
• PubChem CID: 155430396
• Molecular Formula: C51H29NO4
• Molecular Weight: 719.80 g/mol
• Exact Mass: 719.21
• IUPAC Name: 2-[[7-[(1,3-dioxoinden-2-ylidene)methyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]indene-1,3-dione
• SMILES: O=C1C(=Cc2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(C=C4C(=O)c5ccccc5C4=O)ccc2N3c2ccccc2)C(=O)c2ccccc21
• InChI: InChI=1S/C51H29NO4/c53-47-35-16-4-5-17-36(35)48(54)39(47)26-30-22-24-45-43(28-30)51(41-20-10-8-14-33(41)34-15-9-11-21-42(34)51)44-29-31(23-25-46(44)52(45)32-12-2-1-3-13-32)27-40-49(55)37-18-6-7-19-38(37)50(40)56/h1-29H
• InChIKey: MRUZRUNIGFDDBD-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 71.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.80
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(1,3-dioxoinden-2-ylidene)methyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]indene-1,3-dione?

The IUPAC name of 2-[[7-[(1,3-dioxoinden-2-ylidene)methyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]indene-1,3-dione (CID 155430396) is 2-[[7-[(1,3-dioxoinden-2-ylidene)methyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]indene-1,3-dione.

What is the SMILES notation for 2-[[7-[(1,3-dioxoinden-2-ylidene)methyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]indene-1,3-dione?

The canonical SMILES for 2-[[7-[(1,3-dioxoinden-2-ylidene)methyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]indene-1,3-dione is O=C1C(=Cc2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(C=C4C(=O)c5ccccc5C4=O)ccc2N3c2ccccc2)C(=O)c2ccccc21.

What is the InChIKey of 2-[[7-[(1,3-dioxoinden-2-ylidene)methyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]indene-1,3-dione?

The InChIKey is MRUZRUNIGFDDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29NO4/c53-47-35-16-4-5-17-36(35)48(54)39(47)26-30-22-24-45-43(28-30)51(41-20-10-8-14-33(41)34-15-9-11-21-42(34)51)44-29-31(23-25-46(44)52(45)32-12-2-1-3-13-32)27-40-49(55)37-18-6-7-19-38(37)50(40)56/h1-29H.

What are the key properties of 2-[[7-[(1,3-dioxoinden-2-ylidene)methyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]indene-1,3-dione?

2-[[7-[(1,3-dioxoinden-2-ylidene)methyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]indene-1,3-dione has a molecular weight of 719.80 g/mol, XLogP of 10.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[(1,3-dioxoinden-2-ylidene)methyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 155430396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).