6-(3-isocyanophenyl)spiro[3H-indene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-1-one

C26H21NO — CID 58197525

IUPAC6-(3-isocyanophenyl)spiro[3H-indene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-1-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCCc4ccccc4C2)C3)c1
InChIInChI=1S/C26H21NO/c1-27-23-10-4-8-19(14-23)20-11-12-22-17-26(25(28)24(22)15-20)13-5-9-18-6-2-3-7-21(18)16-26/h2-4,6-8,10-12,14-15H,5,9,13,16-17H2
InChIKeyTVZIERFMQMMTTE-UHFFFAOYSA-N
MW363.46 g/mol
LogP6.21
Rot. Bonds1

About 6-(3-isocyanophenyl)spiro[3H-indene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-1-one

6-(3-isocyanophenyl)spiro[3H-indene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-1-one (PubChem CID 58197525) has the molecular formula C26H21NO and a molecular weight of 363.46 g/mol. Its IUPAC name is 6-(3-isocyanophenyl)spiro[3H-indene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-1-one.

Molecular Properties

Compound Name6-(3-isocyanophenyl)spiro[3H-indene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-1-one
PubChem CID58197525
Molecular FormulaC26H21NO
Molecular Weight363.46 g/mol
Exact Mass363.16
IUPAC Name6-(3-isocyanophenyl)spiro[3H-indene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-1-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCCc4ccccc4C2)C3)c1
InChIInChI=1S/C26H21NO/c1-27-23-10-4-8-19(14-23)20-11-12-22-17-26(25(28)24(22)15-20)13-5-9-18-6-2-3-7-21(18)16-26/h2-4,6-8,10-12,14-15H,5,9,13,16-17H2
InChIKeyTVZIERFMQMMTTE-UHFFFAOYSA-N
XLogP6.21
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-isocyanophenyl)spiro[3H-indene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-1-one?
The IUPAC name of 6-(3-isocyanophenyl)spiro[3H-indene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-1-one (CID 58197525) is 6-(3-isocyanophenyl)spiro[3H-indene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-1-one.
What is the SMILES notation for 6-(3-isocyanophenyl)spiro[3H-indene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-1-one?
The canonical SMILES for 6-(3-isocyanophenyl)spiro[3H-indene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-1-one is [C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCCc4ccccc4C2)C3)c1.
What is the InChIKey of 6-(3-isocyanophenyl)spiro[3H-indene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-1-one?
The InChIKey is TVZIERFMQMMTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO/c1-27-23-10-4-8-19(14-23)20-11-12-22-17-26(25(28)24(22)15-20)13-5-9-18-6-2-3-7-21(18)16-26/h2-4,6-8,10-12,14-15H,5,9,13,16-17H2.
What are the key properties of 6-(3-isocyanophenyl)spiro[3H-indene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-1-one?
6-(3-isocyanophenyl)spiro[3H-indene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-1-one has a molecular weight of 363.46 g/mol, XLogP of 6.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-isocyanophenyl)spiro[3H-indene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-1-one is sourced from PubChem (CID 58197525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).