11,15-dimethyl-4,22-dioxa-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene

C20H16B2O2 — CID 153490994

IUPAC11,15-dimethyl-4,22-dioxa-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene
SMILESCB1c2ccccc2Oc2cc3c(cc21)B(C)c1ccccc1O3
InChIInChI=1S/C20H16B2O2/c1-21-13-7-3-5-9-17(13)23-19-12-20-16(11-15(19)21)22(2)14-8-4-6-10-18(14)24-20/h3-12H,1-2H3
InChIKeyTYULUUYFTVTOHM-UHFFFAOYSA-N
MW309.97 g/mol
LogP2.38
Rot. Bonds

About 11,15-dimethyl-4,22-dioxa-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene

11,15-dimethyl-4,22-dioxa-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene (PubChem CID 153490994) has the molecular formula C20H16B2O2 and a molecular weight of 309.97 g/mol. Its IUPAC name is 11,15-dimethyl-4,22-dioxa-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene.

Molecular Properties

Compound Name11,15-dimethyl-4,22-dioxa-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene
PubChem CID153490994
Molecular FormulaC20H16B2O2
Molecular Weight309.97 g/mol
Exact Mass310.13
IUPAC Name11,15-dimethyl-4,22-dioxa-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene
SMILESCB1c2ccccc2Oc2cc3c(cc21)B(C)c1ccccc1O3
InChIInChI=1S/C20H16B2O2/c1-21-13-7-3-5-9-17(13)23-19-12-20-16(11-15(19)21)22(2)14-8-4-6-10-18(14)24-20/h3-12H,1-2H3
InChIKeyTYULUUYFTVTOHM-UHFFFAOYSA-N
XLogP2.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.97
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11,15-dimethyl-4,22-dioxa-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,15-dimethyl-4,22-dioxa-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene?
The IUPAC name of 11,15-dimethyl-4,22-dioxa-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene (CID 153490994) is 11,15-dimethyl-4,22-dioxa-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene.
What is the SMILES notation for 11,15-dimethyl-4,22-dioxa-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene?
The canonical SMILES for 11,15-dimethyl-4,22-dioxa-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene is CB1c2ccccc2Oc2cc3c(cc21)B(C)c1ccccc1O3.
What is the InChIKey of 11,15-dimethyl-4,22-dioxa-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene?
The InChIKey is TYULUUYFTVTOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16B2O2/c1-21-13-7-3-5-9-17(13)23-19-12-20-16(11-15(19)21)22(2)14-8-4-6-10-18(14)24-20/h3-12H,1-2H3.
What are the key properties of 11,15-dimethyl-4,22-dioxa-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene?
11,15-dimethyl-4,22-dioxa-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene has a molecular weight of 309.97 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,15-dimethyl-4,22-dioxa-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene is sourced from PubChem (CID 153490994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).