9-tert-butyl-9-phosphabicyclo[4.2.1]nona-2,4,7-triene

C12H17P — CID 12844076

IUPAC9-tert-butyl-9-phosphabicyclo[4.2.1]nona-2,4,7-triene
SMILESCC(C)(C)P1C2C=CC=CC1C=C2
InChIInChI=1S/C12H17P/c1-12(2,3)13-10-6-4-5-7-11(13)9-8-10/h4-11H,1-3H3
InChIKeyIZTUBMLZMWYZFS-UHFFFAOYSA-N
MW192.24 g/mol
LogP3.70
Rot. Bonds

About 9-tert-butyl-9-phosphabicyclo[4.2.1]nona-2,4,7-triene

9-tert-butyl-9-phosphabicyclo[4.2.1]nona-2,4,7-triene (PubChem CID 12844076) has the molecular formula C12H17P and a molecular weight of 192.24 g/mol. Its IUPAC name is 9-tert-butyl-9-phosphabicyclo[4.2.1]nona-2,4,7-triene.

Molecular Properties

Compound Name9-tert-butyl-9-phosphabicyclo[4.2.1]nona-2,4,7-triene
PubChem CID12844076
Molecular FormulaC12H17P
Molecular Weight192.24 g/mol
Exact Mass192.11
IUPAC Name9-tert-butyl-9-phosphabicyclo[4.2.1]nona-2,4,7-triene
SMILESCC(C)(C)P1C2C=CC=CC1C=C2
InChIInChI=1S/C12H17P/c1-12(2,3)13-10-6-4-5-7-11(13)9-8-10/h4-11H,1-3H3
InChIKeyIZTUBMLZMWYZFS-UHFFFAOYSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-9-phosphabicyclo[4.2.1]nona-2,4,7-triene?
The IUPAC name of 9-tert-butyl-9-phosphabicyclo[4.2.1]nona-2,4,7-triene (CID 12844076) is 9-tert-butyl-9-phosphabicyclo[4.2.1]nona-2,4,7-triene.
What is the SMILES notation for 9-tert-butyl-9-phosphabicyclo[4.2.1]nona-2,4,7-triene?
The canonical SMILES for 9-tert-butyl-9-phosphabicyclo[4.2.1]nona-2,4,7-triene is CC(C)(C)P1C2C=CC=CC1C=C2.
What is the InChIKey of 9-tert-butyl-9-phosphabicyclo[4.2.1]nona-2,4,7-triene?
The InChIKey is IZTUBMLZMWYZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17P/c1-12(2,3)13-10-6-4-5-7-11(13)9-8-10/h4-11H,1-3H3.
What are the key properties of 9-tert-butyl-9-phosphabicyclo[4.2.1]nona-2,4,7-triene?
9-tert-butyl-9-phosphabicyclo[4.2.1]nona-2,4,7-triene has a molecular weight of 192.24 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-9-phosphabicyclo[4.2.1]nona-2,4,7-triene is sourced from PubChem (CID 12844076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).