5,5'-spirobi[4,6-dioxa-5-boranuidatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene]

C20H12BO4- — CID 11013057

IUPAC5,5'-spirobi[4,6-dioxa-5-boranuidatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene]
SMILESc1ccc2cc3c(cc2c1)O[B-]1(O3)Oc2cc3ccccc3cc2O1
InChIInChI=1S/C20H12BO4/c1-2-6-14-10-18-17(9-13(14)5-1)22-21(23-18)24-19-11-15-7-3-4-8-16(15)12-20(19)25-21/h1-12H/q-1
InChIKeyPVCBZKCTRMHFHH-UHFFFAOYSA-N
MW327.12 g/mol
LogP4.67
Rot. Bonds

About 5,5'-spirobi[4,6-dioxa-5-boranuidatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene]

5,5'-spirobi[4,6-dioxa-5-boranuidatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene] (PubChem CID 11013057) has the molecular formula C20H12BO4- and a molecular weight of 327.12 g/mol. Its IUPAC name is 5,5'-spirobi[4,6-dioxa-5-boranuidatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene].

Molecular Properties

Compound Name5,5'-spirobi[4,6-dioxa-5-boranuidatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene]
PubChem CID11013057
Molecular FormulaC20H12BO4-
Molecular Weight327.12 g/mol
Exact Mass327.08
IUPAC Name5,5'-spirobi[4,6-dioxa-5-boranuidatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene]
SMILESc1ccc2cc3c(cc2c1)O[B-]1(O3)Oc2cc3ccccc3cc2O1
InChIInChI=1S/C20H12BO4/c1-2-6-14-10-18-17(9-13(14)5-1)22-21(23-18)24-19-11-15-7-3-4-8-16(15)12-20(19)25-21/h1-12H/q-1
InChIKeyPVCBZKCTRMHFHH-UHFFFAOYSA-N
XLogP4.67
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.12
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5'-spirobi[4,6-dioxa-5-boranuidatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene]?
The IUPAC name of 5,5'-spirobi[4,6-dioxa-5-boranuidatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene] (CID 11013057) is 5,5'-spirobi[4,6-dioxa-5-boranuidatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene].
What is the SMILES notation for 5,5'-spirobi[4,6-dioxa-5-boranuidatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene]?
The canonical SMILES for 5,5'-spirobi[4,6-dioxa-5-boranuidatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene] is c1ccc2cc3c(cc2c1)O[B-]1(O3)Oc2cc3ccccc3cc2O1.
What is the InChIKey of 5,5'-spirobi[4,6-dioxa-5-boranuidatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene]?
The InChIKey is PVCBZKCTRMHFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BO4/c1-2-6-14-10-18-17(9-13(14)5-1)22-21(23-18)24-19-11-15-7-3-4-8-16(15)12-20(19)25-21/h1-12H/q-1.
What are the key properties of 5,5'-spirobi[4,6-dioxa-5-boranuidatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene]?
5,5'-spirobi[4,6-dioxa-5-boranuidatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene] has a molecular weight of 327.12 g/mol, XLogP of 4.67, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5'-spirobi[4,6-dioxa-5-boranuidatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene] is sourced from PubChem (CID 11013057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).