spiro[2,4-diaza-3-boranuidatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,9'-9-boranuidabicyclo[3.3.1]nonane]

C18H22BN2- — CID 134880062

IUPACspiro[2,4-diaza-3-boranuidatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,9'-9-boranuidabicyclo[3.3.1]nonane]
SMILESc1cc2c3c(cccc3c1)N[B-]1(N2)C2CCCC1CCC2
InChIInChI=1S/C18H22BN2/c1-5-13-6-2-12-17-18(13)16(11-1)20-19(21-17)14-7-3-8-15(19)10-4-9-14/h1-2,5-6,11-12,14-15,20-21H,3-4,7-10H2/q-1
InChIKeyJTPXVPNGYQXUNZ-UHFFFAOYSA-N
MW277.20 g/mol
LogP5.23
Rot. Bonds

About spiro[2,4-diaza-3-boranuidatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,9'-9-boranuidabicyclo[3.3.1]nonane]

spiro[2,4-diaza-3-boranuidatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,9'-9-boranuidabicyclo[3.3.1]nonane] (PubChem CID 134880062) has the molecular formula C18H22BN2- and a molecular weight of 277.20 g/mol. Its IUPAC name is spiro[2,4-diaza-3-boranuidatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,9'-9-boranuidabicyclo[3.3.1]nonane].

Molecular Properties

Compound Namespiro[2,4-diaza-3-boranuidatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,9'-9-boranuidabicyclo[3.3.1]nonane]
PubChem CID134880062
Molecular FormulaC18H22BN2-
Molecular Weight277.20 g/mol
Exact Mass277.19
IUPAC Namespiro[2,4-diaza-3-boranuidatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,9'-9-boranuidabicyclo[3.3.1]nonane]
SMILESc1cc2c3c(cccc3c1)N[B-]1(N2)C2CCCC1CCC2
InChIInChI=1S/C18H22BN2/c1-5-13-6-2-12-17-18(13)16(11-1)20-19(21-17)14-7-3-8-15(19)10-4-9-14/h1-2,5-6,11-12,14-15,20-21H,3-4,7-10H2/q-1
InChIKeyJTPXVPNGYQXUNZ-UHFFFAOYSA-N
XLogP5.23
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.20
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze spiro[2,4-diaza-3-boranuidatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,9'-9-boranuidabicyclo[3.3.1]nonane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of spiro[2,4-diaza-3-boranuidatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,9'-9-boranuidabicyclo[3.3.1]nonane]?
The IUPAC name of spiro[2,4-diaza-3-boranuidatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,9'-9-boranuidabicyclo[3.3.1]nonane] (CID 134880062) is spiro[2,4-diaza-3-boranuidatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,9'-9-boranuidabicyclo[3.3.1]nonane].
What is the SMILES notation for spiro[2,4-diaza-3-boranuidatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,9'-9-boranuidabicyclo[3.3.1]nonane]?
The canonical SMILES for spiro[2,4-diaza-3-boranuidatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,9'-9-boranuidabicyclo[3.3.1]nonane] is c1cc2c3c(cccc3c1)N[B-]1(N2)C2CCCC1CCC2.
What is the InChIKey of spiro[2,4-diaza-3-boranuidatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,9'-9-boranuidabicyclo[3.3.1]nonane]?
The InChIKey is JTPXVPNGYQXUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BN2/c1-5-13-6-2-12-17-18(13)16(11-1)20-19(21-17)14-7-3-8-15(19)10-4-9-14/h1-2,5-6,11-12,14-15,20-21H,3-4,7-10H2/q-1.
What are the key properties of spiro[2,4-diaza-3-boranuidatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,9'-9-boranuidabicyclo[3.3.1]nonane]?
spiro[2,4-diaza-3-boranuidatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,9'-9-boranuidabicyclo[3.3.1]nonane] has a molecular weight of 277.20 g/mol, XLogP of 5.23, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[2,4-diaza-3-boranuidatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,9'-9-boranuidabicyclo[3.3.1]nonane] is sourced from PubChem (CID 134880062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).