methyl 22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carboxylate

C26H16BNO4 — CID 145373577

IUPACmethyl 22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carboxylate
SMILESCOC(=O)c1cc2c3c(c1)Oc1cccc4c1B3c1c(cccc1N4c1ccccc1)O2
InChIInChI=1S/C26H16BNO4/c1-30-26(29)15-13-21-25-22(14-15)32-20-12-6-10-18-24(20)27(25)23-17(9-5-11-19(23)31-21)28(18)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyNRZDFJRBLNHBOY-UHFFFAOYSA-N
MW417.23 g/mol
LogP3.98
Rot. Bonds2

About methyl 22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carboxylate

methyl 22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carboxylate (PubChem CID 145373577) has the molecular formula C26H16BNO4 and a molecular weight of 417.23 g/mol. Its IUPAC name is methyl 22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carboxylate.

Molecular Properties

Compound Namemethyl 22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carboxylate
PubChem CID145373577
Molecular FormulaC26H16BNO4
Molecular Weight417.23 g/mol
Exact Mass417.12
IUPAC Namemethyl 22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carboxylate
SMILESCOC(=O)c1cc2c3c(c1)Oc1cccc4c1B3c1c(cccc1N4c1ccccc1)O2
InChIInChI=1S/C26H16BNO4/c1-30-26(29)15-13-21-25-22(14-15)32-20-12-6-10-18-24(20)27(25)23-17(9-5-11-19(23)31-21)28(18)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyNRZDFJRBLNHBOY-UHFFFAOYSA-N
XLogP3.98
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.23
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carboxylate?
The IUPAC name of methyl 22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carboxylate (CID 145373577) is methyl 22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carboxylate.
What is the SMILES notation for methyl 22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carboxylate?
The canonical SMILES for methyl 22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carboxylate is COC(=O)c1cc2c3c(c1)Oc1cccc4c1B3c1c(cccc1N4c1ccccc1)O2.
What is the InChIKey of methyl 22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carboxylate?
The InChIKey is NRZDFJRBLNHBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16BNO4/c1-30-26(29)15-13-21-25-22(14-15)32-20-12-6-10-18-24(20)27(25)23-17(9-5-11-19(23)31-21)28(18)16-7-3-2-4-8-16/h2-14H,1H3.
What are the key properties of methyl 22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carboxylate?
methyl 22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carboxylate has a molecular weight of 417.23 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carboxylate is sourced from PubChem (CID 145373577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).