(4bR,8aR,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(4-trimethylsilylbuta-1,3-diynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile

C26H26N2O2Si — CID 59301062

About (4bR,8aR,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(4-trimethylsilylbuta-1,3-diynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile

(4bR,8aR,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(4-trimethylsilylbuta-1,3-diynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile (PubChem CID 59301062) has the molecular formula C26H26N2O2Si and a molecular weight of 426.59 g/mol. Its IUPAC name is (4bR,8aR,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(4-trimethylsilylbuta-1,3-diynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile.

Molecular Properties

• Compound Name: (4bR,8aR,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(4-trimethylsilylbuta-1,3-diynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
• PubChem CID: 59301062
• Molecular Formula: C26H26N2O2Si
• Molecular Weight: 426.59 g/mol
• Exact Mass: 426.18
• IUPAC Name: (4bR,8aR,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(4-trimethylsilylbuta-1,3-diynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
• SMILES: [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C#CC#C[Si](C)(C)C)CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/C26H26N2O2Si/c1-24(2)21-10-12-26(11-8-9-13-31(5,6)7)15-18(17-27)20(29)14-22(26)25(21,3)16-19(28-4)23(24)30/h14-16,21H,10,12H2,1-3,5-7H3/t21-,25-,26-/m0/s1
• InChIKey: JVFNNLMOIMXNCV-MZBJOSPHSA-N
• XLogP: 4.64
• TPSA: 62.29 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.59
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4bR,8aR,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(4-trimethylsilylbuta-1,3-diynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile?

The IUPAC name of (4bR,8aR,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(4-trimethylsilylbuta-1,3-diynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile (CID 59301062) is (4bR,8aR,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(4-trimethylsilylbuta-1,3-diynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile.

What is the SMILES notation for (4bR,8aR,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(4-trimethylsilylbuta-1,3-diynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile?

The canonical SMILES for (4bR,8aR,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(4-trimethylsilylbuta-1,3-diynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C#CC#C[Si](C)(C)C)CC[C@H]2C(C)(C)C1=O.

What is the InChIKey of (4bR,8aR,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(4-trimethylsilylbuta-1,3-diynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile?

The InChIKey is JVFNNLMOIMXNCV-MZBJOSPHSA-N. The full InChI is InChI=1S/C26H26N2O2Si/c1-24(2)21-10-12-26(11-8-9-13-31(5,6)7)15-18(17-27)20(29)14-22(26)25(21,3)16-19(28-4)23(24)30/h14-16,21H,10,12H2,1-3,5-7H3/t21-,25-,26-/m0/s1.

What are the key properties of (4bR,8aR,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(4-trimethylsilylbuta-1,3-diynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile?

(4bR,8aR,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(4-trimethylsilylbuta-1,3-diynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile has a molecular weight of 426.59 g/mol, XLogP of 4.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4bR,8aR,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(4-trimethylsilylbuta-1,3-diynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile is sourced from PubChem (CID 59301062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).