6-(1-bicyclo[2.2.1]heptanyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C25H21BO2 — CID 147035267

IUPAC6-(1-bicyclo[2.2.1]heptanyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESc1ccc2c(c1)Oc1cccc3c1B2c1cccc(C24CCC(CC2)C4)c1O3
InChIInChI=1S/C25H21BO2/c1-2-8-20-18(6-1)26-19-7-3-5-17(25-13-11-16(15-25)12-14-25)24(19)28-22-10-4-9-21(27-20)23(22)26/h1-10,16H,11-15H2
InChIKeyWGWXTUPCQXLMFN-UHFFFAOYSA-N
MW364.25 g/mol
LogP4.25
Rot. Bonds1

About 6-(1-bicyclo[2.2.1]heptanyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

6-(1-bicyclo[2.2.1]heptanyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 147035267) has the molecular formula C25H21BO2 and a molecular weight of 364.25 g/mol. Its IUPAC name is 6-(1-bicyclo[2.2.1]heptanyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name6-(1-bicyclo[2.2.1]heptanyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
PubChem CID147035267
Molecular FormulaC25H21BO2
Molecular Weight364.25 g/mol
Exact Mass364.16
IUPAC Name6-(1-bicyclo[2.2.1]heptanyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESc1ccc2c(c1)Oc1cccc3c1B2c1cccc(C24CCC(CC2)C4)c1O3
InChIInChI=1S/C25H21BO2/c1-2-8-20-18(6-1)26-19-7-3-5-17(25-13-11-16(15-25)12-14-25)24(19)28-22-10-4-9-21(27-20)23(22)26/h1-10,16H,11-15H2
InChIKeyWGWXTUPCQXLMFN-UHFFFAOYSA-N
XLogP4.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(1-bicyclo[2.2.1]heptanyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1-bicyclo[2.2.1]heptanyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 6-(1-bicyclo[2.2.1]heptanyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 147035267) is 6-(1-bicyclo[2.2.1]heptanyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 6-(1-bicyclo[2.2.1]heptanyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 6-(1-bicyclo[2.2.1]heptanyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is c1ccc2c(c1)Oc1cccc3c1B2c1cccc(C24CCC(CC2)C4)c1O3.
What is the InChIKey of 6-(1-bicyclo[2.2.1]heptanyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The InChIKey is WGWXTUPCQXLMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BO2/c1-2-8-20-18(6-1)26-19-7-3-5-17(25-13-11-16(15-25)12-14-25)24(19)28-22-10-4-9-21(27-20)23(22)26/h1-10,16H,11-15H2.
What are the key properties of 6-(1-bicyclo[2.2.1]heptanyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
6-(1-bicyclo[2.2.1]heptanyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 364.25 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bicyclo[2.2.1]heptanyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 147035267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).