1-(18-imidazol-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)imidazole

C24H15BN4O2 — CID 158493501

IUPAC1-(18-imidazol-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)imidazole
SMILESc1cc2c3c(c1)Oc1ccc(-n4ccnc4)cc1B3c1cc(-n3ccnc3)ccc1O2
InChIInChI=1S/C24H15BN4O2/c1-2-22-24-23(3-1)31-21-7-5-17(29-11-9-27-15-29)13-19(21)25(24)18-12-16(4-6-20(18)30-22)28-10-8-26-14-28/h1-15H
InChIKeyZEDVEBYIUQUSLG-UHFFFAOYSA-N
MW402.22 g/mol
LogP2.79
Rot. Bonds2

About 1-(18-imidazol-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)imidazole

1-(18-imidazol-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)imidazole (PubChem CID 158493501) has the molecular formula C24H15BN4O2 and a molecular weight of 402.22 g/mol. Its IUPAC name is 1-(18-imidazol-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)imidazole.

Molecular Properties

Compound Name1-(18-imidazol-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)imidazole
PubChem CID158493501
Molecular FormulaC24H15BN4O2
Molecular Weight402.22 g/mol
Exact Mass402.13
IUPAC Name1-(18-imidazol-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)imidazole
SMILESc1cc2c3c(c1)Oc1ccc(-n4ccnc4)cc1B3c1cc(-n3ccnc3)ccc1O2
InChIInChI=1S/C24H15BN4O2/c1-2-22-24-23(3-1)31-21-7-5-17(29-11-9-27-15-29)13-19(21)25(24)18-12-16(4-6-20(18)30-22)28-10-8-26-14-28/h1-15H
InChIKeyZEDVEBYIUQUSLG-UHFFFAOYSA-N
XLogP2.79
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.22
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(18-imidazol-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)imidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(18-imidazol-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)imidazole?
The IUPAC name of 1-(18-imidazol-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)imidazole (CID 158493501) is 1-(18-imidazol-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)imidazole.
What is the SMILES notation for 1-(18-imidazol-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)imidazole?
The canonical SMILES for 1-(18-imidazol-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)imidazole is c1cc2c3c(c1)Oc1ccc(-n4ccnc4)cc1B3c1cc(-n3ccnc3)ccc1O2.
What is the InChIKey of 1-(18-imidazol-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)imidazole?
The InChIKey is ZEDVEBYIUQUSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BN4O2/c1-2-22-24-23(3-1)31-21-7-5-17(29-11-9-27-15-29)13-19(21)25(24)18-12-16(4-6-20(18)30-22)28-10-8-26-14-28/h1-15H.
What are the key properties of 1-(18-imidazol-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)imidazole?
1-(18-imidazol-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)imidazole has a molecular weight of 402.22 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(18-imidazol-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)imidazole is sourced from PubChem (CID 158493501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).