22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

C25H16BNO2 — CID 140849204

IUPAC22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESCc1ccc(N2c3cccc4c3B3c5c(cccc5Oc5cccc2c53)O4)cc1
InChIInChI=1S/C25H16BNO2/c1-15-11-13-16(14-12-15)27-17-5-2-7-19-23(17)26-24-18(27)6-3-8-20(24)29-22-10-4-9-21(28-19)25(22)26/h2-14H,1H3
InChIKeyFSLZDOCYSJQROI-UHFFFAOYSA-N
MW373.22 g/mol
LogP4.51
Rot. Bonds1

About 22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 140849204) has the molecular formula C25H16BNO2 and a molecular weight of 373.22 g/mol. Its IUPAC name is 22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
PubChem CID140849204
Molecular FormulaC25H16BNO2
Molecular Weight373.22 g/mol
Exact Mass373.13
IUPAC Name22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESCc1ccc(N2c3cccc4c3B3c5c(cccc5Oc5cccc2c53)O4)cc1
InChIInChI=1S/C25H16BNO2/c1-15-11-13-16(14-12-15)27-17-5-2-7-19-23(17)26-24-18(27)6-3-8-20(24)29-22-10-4-9-21(28-19)25(22)26/h2-14H,1H3
InChIKeyFSLZDOCYSJQROI-UHFFFAOYSA-N
XLogP4.51
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.22
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The IUPAC name of 22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 140849204) is 22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.
What is the SMILES notation for 22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The canonical SMILES for 22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is Cc1ccc(N2c3cccc4c3B3c5c(cccc5Oc5cccc2c53)O4)cc1.
What is the InChIKey of 22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The InChIKey is FSLZDOCYSJQROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BNO2/c1-15-11-13-16(14-12-15)27-17-5-2-7-19-23(17)26-24-18(27)6-3-8-20(24)29-22-10-4-9-21(28-19)25(22)26/h2-14H,1H3.
What are the key properties of 22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 373.22 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 140849204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).