[6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-ylidene]cyanamide

C26H25N3O — CID 58423884

IUPAC[6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-ylidene]cyanamide
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)/C(=N\C#N)CC2(CCCC4CCCCC42)O3)c1
InChIInChI=1S/C26H25N3O/c1-28-21-9-4-7-19(14-21)20-11-12-25-22(15-20)24(29-17-27)16-26(30-25)13-5-8-18-6-2-3-10-23(18)26/h4,7,9,11-12,14-15,18,23H,2-3,5-6,8,10,13,16H2/b29-24-
InChIKeyQZTSCEFBQGFFEQ-OLFWJLLRSA-N
MW395.51 g/mol
LogP6.69
Rot. Bonds1

About [6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-ylidene]cyanamide

[6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-ylidene]cyanamide (PubChem CID 58423884) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is [6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-ylidene]cyanamide.

Molecular Properties

Compound Name[6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-ylidene]cyanamide
PubChem CID58423884
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC Name[6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-ylidene]cyanamide
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)/C(=N\C#N)CC2(CCCC4CCCCC42)O3)c1
InChIInChI=1S/C26H25N3O/c1-28-21-9-4-7-19(14-21)20-11-12-25-22(15-20)24(29-17-27)16-26(30-25)13-5-8-18-6-2-3-10-23(18)26/h4,7,9,11-12,14-15,18,23H,2-3,5-6,8,10,13,16H2/b29-24-
InChIKeyQZTSCEFBQGFFEQ-OLFWJLLRSA-N
XLogP6.69
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-ylidene]cyanamide?
The IUPAC name of [6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-ylidene]cyanamide (CID 58423884) is [6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-ylidene]cyanamide.
What is the SMILES notation for [6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-ylidene]cyanamide?
The canonical SMILES for [6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-ylidene]cyanamide is [C-]#[N+]c1cccc(-c2ccc3c(c2)/C(=N\C#N)CC2(CCCC4CCCCC42)O3)c1.
What is the InChIKey of [6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-ylidene]cyanamide?
The InChIKey is QZTSCEFBQGFFEQ-OLFWJLLRSA-N. The full InChI is InChI=1S/C26H25N3O/c1-28-21-9-4-7-19(14-21)20-11-12-25-22(15-20)24(29-17-27)16-26(30-25)13-5-8-18-6-2-3-10-23(18)26/h4,7,9,11-12,14-15,18,23H,2-3,5-6,8,10,13,16H2/b29-24-.
What are the key properties of [6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-ylidene]cyanamide?
[6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-ylidene]cyanamide has a molecular weight of 395.51 g/mol, XLogP of 6.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-ylidene]cyanamide is sourced from PubChem (CID 58423884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).