(2Z)-2-[[10-(2-fluoropropan-2-yl)-12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl]methylidene]-1-iminocyclopenta[b]naphthalen-3-one

C42H33FN2O — CID 163639473

About (2Z)-2-[[10-(2-fluoropropan-2-yl)-12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl]methylidene]-1-iminocyclopenta[b]naphthalen-3-one

(2Z)-2-[[10-(2-fluoropropan-2-yl)-12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl]methylidene]-1-iminocyclopenta[b]naphthalen-3-one (PubChem CID 163639473) has the molecular formula C42H33FN2O and a molecular weight of 600.74 g/mol. Its IUPAC name is (2Z)-2-[[10-(2-fluoropropan-2-yl)-12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl]methylidene]-1-iminocyclopenta[b]naphthalen-3-one.

Molecular Properties

• Compound Name: (2Z)-2-[[10-(2-fluoropropan-2-yl)-12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl]methylidene]-1-iminocyclopenta[b]naphthalen-3-one
• PubChem CID: 163639473
• Molecular Formula: C42H33FN2O
• Molecular Weight: 600.74 g/mol
• Exact Mass: 600.26
• IUPAC Name: (2Z)-2-[[10-(2-fluoropropan-2-yl)-12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl]methylidene]-1-iminocyclopenta[b]naphthalen-3-one
• SMILES: [H]/N=C1C(=C/c2ccc3c4c(ccc3c2)N(c2ccccc2)c2ccc(C(C)(C)F)cc2C4(C)C)/C(=O)c2cc3ccccc3cc2/1
• InChI: InChI=1S/C42H33FN2O/c1-41(2)35-24-29(42(3,4)43)16-19-36(35)45(30-12-6-5-7-13-30)37-18-15-28-20-25(14-17-31(28)38(37)41)21-34-39(44)32-22-26-10-8-9-11-27(26)23-33(32)40(34)46/h5-24,44H,1-4H3/b34-21-,44-39+
• InChIKey: ICZLSHBSEQDHGL-FNFUKRQXSA-N
• XLogP: 10.95
• TPSA: 44.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.74
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[10-(2-fluoropropan-2-yl)-12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl]methylidene]-1-iminocyclopenta[b]naphthalen-3-one?

The IUPAC name of (2Z)-2-[[10-(2-fluoropropan-2-yl)-12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl]methylidene]-1-iminocyclopenta[b]naphthalen-3-one (CID 163639473) is (2Z)-2-[[10-(2-fluoropropan-2-yl)-12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl]methylidene]-1-iminocyclopenta[b]naphthalen-3-one.

What is the SMILES notation for (2Z)-2-[[10-(2-fluoropropan-2-yl)-12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl]methylidene]-1-iminocyclopenta[b]naphthalen-3-one?

The canonical SMILES for (2Z)-2-[[10-(2-fluoropropan-2-yl)-12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl]methylidene]-1-iminocyclopenta[b]naphthalen-3-one is [H]/N=C1C(=C/c2ccc3c4c(ccc3c2)N(c2ccccc2)c2ccc(C(C)(C)F)cc2C4(C)C)/C(=O)c2cc3ccccc3cc2/1.

What is the InChIKey of (2Z)-2-[[10-(2-fluoropropan-2-yl)-12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl]methylidene]-1-iminocyclopenta[b]naphthalen-3-one?

The InChIKey is ICZLSHBSEQDHGL-FNFUKRQXSA-N. The full InChI is InChI=1S/C42H33FN2O/c1-41(2)35-24-29(42(3,4)43)16-19-36(35)45(30-12-6-5-7-13-30)37-18-15-28-20-25(14-17-31(28)38(37)41)21-34-39(44)32-22-26-10-8-9-11-27(26)23-33(32)40(34)46/h5-24,44H,1-4H3/b34-21-,44-39+.

What are the key properties of (2Z)-2-[[10-(2-fluoropropan-2-yl)-12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl]methylidene]-1-iminocyclopenta[b]naphthalen-3-one?

(2Z)-2-[[10-(2-fluoropropan-2-yl)-12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl]methylidene]-1-iminocyclopenta[b]naphthalen-3-one has a molecular weight of 600.74 g/mol, XLogP of 10.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[10-(2-fluoropropan-2-yl)-12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl]methylidene]-1-iminocyclopenta[b]naphthalen-3-one is sourced from PubChem (CID 163639473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).