5-(11,17-diethyl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyrimidine

C26H19BN2O3 — CID 145373580

IUPAC5-(11,17-diethyl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyrimidine
SMILESCCc1cc2c3c(c1)Oc1cc(-c4cncnc4)cc4c1B3c1c(cc(CC)cc1O4)O2
InChIInChI=1S/C26H19BN2O3/c1-3-14-5-18-24-20(7-14)31-22-9-16(17-11-28-13-29-12-17)10-23-26(22)27(24)25-19(30-18)6-15(4-2)8-21(25)32-23/h5-13H,3-4H2,1-2H3
InChIKeyYXZOIFYAUNDOFA-UHFFFAOYSA-N
MW418.26 g/mol
LogP4.10
Rot. Bonds3

About 5-(11,17-diethyl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyrimidine

5-(11,17-diethyl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyrimidine (PubChem CID 145373580) has the molecular formula C26H19BN2O3 and a molecular weight of 418.26 g/mol. Its IUPAC name is 5-(11,17-diethyl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyrimidine.

Molecular Properties

Compound Name5-(11,17-diethyl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyrimidine
PubChem CID145373580
Molecular FormulaC26H19BN2O3
Molecular Weight418.26 g/mol
Exact Mass418.15
IUPAC Name5-(11,17-diethyl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyrimidine
SMILESCCc1cc2c3c(c1)Oc1cc(-c4cncnc4)cc4c1B3c1c(cc(CC)cc1O4)O2
InChIInChI=1S/C26H19BN2O3/c1-3-14-5-18-24-20(7-14)31-22-9-16(17-11-28-13-29-12-17)10-23-26(22)27(24)25-19(30-18)6-15(4-2)8-21(25)32-23/h5-13H,3-4H2,1-2H3
InChIKeyYXZOIFYAUNDOFA-UHFFFAOYSA-N
XLogP4.10
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.26
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(11,17-diethyl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(11,17-diethyl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyrimidine?
The IUPAC name of 5-(11,17-diethyl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyrimidine (CID 145373580) is 5-(11,17-diethyl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyrimidine.
What is the SMILES notation for 5-(11,17-diethyl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyrimidine?
The canonical SMILES for 5-(11,17-diethyl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyrimidine is CCc1cc2c3c(c1)Oc1cc(-c4cncnc4)cc4c1B3c1c(cc(CC)cc1O4)O2.
What is the InChIKey of 5-(11,17-diethyl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyrimidine?
The InChIKey is YXZOIFYAUNDOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BN2O3/c1-3-14-5-18-24-20(7-14)31-22-9-16(17-11-28-13-29-12-17)10-23-26(22)27(24)25-19(30-18)6-15(4-2)8-21(25)32-23/h5-13H,3-4H2,1-2H3.
What are the key properties of 5-(11,17-diethyl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyrimidine?
5-(11,17-diethyl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyrimidine has a molecular weight of 418.26 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(11,17-diethyl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyrimidine is sourced from PubChem (CID 145373580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).