1,3-ditert-butyl-5-isocyanoazulene

C19H23N — CID 86052658

IUPAC1,3-ditert-butyl-5-isocyanoazulene
SMILES[C-]#[N+]c1cccc2c(C(C)(C)C)cc(C(C)(C)C)c-2c1
InChIInChI=1S/C19H23N/c1-18(2,3)16-12-17(19(4,5)6)15-11-13(20-7)9-8-10-14(15)16/h8-12H,1-6H3
InChIKeyPTHRBMXELZQIJN-UHFFFAOYSA-N
MW265.40 g/mol
LogP5.94
Rot. Bonds

About 1,3-ditert-butyl-5-isocyanoazulene

1,3-ditert-butyl-5-isocyanoazulene (PubChem CID 86052658) has the molecular formula C19H23N and a molecular weight of 265.40 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-isocyanoazulene.

Molecular Properties

Compound Name1,3-ditert-butyl-5-isocyanoazulene
PubChem CID86052658
Molecular FormulaC19H23N
Molecular Weight265.40 g/mol
Exact Mass265.18
IUPAC Name1,3-ditert-butyl-5-isocyanoazulene
SMILES[C-]#[N+]c1cccc2c(C(C)(C)C)cc(C(C)(C)C)c-2c1
InChIInChI=1S/C19H23N/c1-18(2,3)16-12-17(19(4,5)6)15-11-13(20-7)9-8-10-14(15)16/h8-12H,1-6H3
InChIKeyPTHRBMXELZQIJN-UHFFFAOYSA-N
XLogP5.94
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.40
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-4-isocyano-1-methylbenzene
CID 159628061
2-tert-butyl-1-(2-tert-butyl-4-isocyanophenoxy)-4-isocyanobenzene
CID 57200258
5-tert-butyl-2-isocyano-9,9-dimethylfluorene
CID 164818788
1-tert-butyl-2-(2-tert-butylphenyl)benzene;phosphane
CID 67329738
1-chloro-3-isocyanobenzene
CID 2771570
1-tert-butyl-4-fluoro-2-isocyanobenzene
CID 59701587
3-isocyanobenzoic acid
CID 20667055
2-tert-butyl-3-(3-isocyanophenyl)quinoxaline
CID 140799273
methyl 3-isocyanobenzoate
CID 2759890
ethane;3-isocyanobenzoic acid;molecular iodine
CID 90994070
1-tert-butyl-4-deuterio-2-isocyanobenzene
CID 176650630
1-isocyano-3-[2-(4-isocyanophenyl)ethyl]benzene
CID 162674831

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-isocyanoazulene?
The IUPAC name of 1,3-ditert-butyl-5-isocyanoazulene (CID 86052658) is 1,3-ditert-butyl-5-isocyanoazulene.
What is the SMILES notation for 1,3-ditert-butyl-5-isocyanoazulene?
The canonical SMILES for 1,3-ditert-butyl-5-isocyanoazulene is [C-]#[N+]c1cccc2c(C(C)(C)C)cc(C(C)(C)C)c-2c1.
What is the InChIKey of 1,3-ditert-butyl-5-isocyanoazulene?
The InChIKey is PTHRBMXELZQIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N/c1-18(2,3)16-12-17(19(4,5)6)15-11-13(20-7)9-8-10-14(15)16/h8-12H,1-6H3.
What are the key properties of 1,3-ditert-butyl-5-isocyanoazulene?
1,3-ditert-butyl-5-isocyanoazulene has a molecular weight of 265.40 g/mol, XLogP of 5.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-isocyanoazulene is sourced from PubChem (CID 86052658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).