5-ethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[f]indazole

C24H31BN2O3 — CID 164535354

IUPAC5-ethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[f]indazole
SMILESCCc1cccc2cc3c(cnn3C3CCCCO3)c(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C24H31BN2O3/c1-6-16-10-9-11-17-14-19-18(15-26-27(19)20-12-7-8-13-28-20)22(21(16)17)25-29-23(2,3)24(4,5)30-25/h9-11,14-15,20H,6-8,12-13H2,1-5H3
InChIKeyAUMYMONRRNMKQN-UHFFFAOYSA-N
MW406.34 g/mol
LogP4.75
Rot. Bonds3

About 5-ethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[f]indazole

5-ethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[f]indazole (PubChem CID 164535354) has the molecular formula C24H31BN2O3 and a molecular weight of 406.34 g/mol. Its IUPAC name is 5-ethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[f]indazole.

Molecular Properties

Compound Name5-ethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[f]indazole
PubChem CID164535354
Molecular FormulaC24H31BN2O3
Molecular Weight406.34 g/mol
Exact Mass406.24
IUPAC Name5-ethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[f]indazole
SMILESCCc1cccc2cc3c(cnn3C3CCCCO3)c(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C24H31BN2O3/c1-6-16-10-9-11-17-14-19-18(15-26-27(19)20-12-7-8-13-28-20)22(21(16)17)25-29-23(2,3)24(4,5)30-25/h9-11,14-15,20H,6-8,12-13H2,1-5H3
InChIKeyAUMYMONRRNMKQN-UHFFFAOYSA-N
XLogP4.75
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[f]indazole?
The IUPAC name of 5-ethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[f]indazole (CID 164535354) is 5-ethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[f]indazole.
What is the SMILES notation for 5-ethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[f]indazole?
The canonical SMILES for 5-ethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[f]indazole is CCc1cccc2cc3c(cnn3C3CCCCO3)c(B3OC(C)(C)C(C)(C)O3)c12.
What is the InChIKey of 5-ethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[f]indazole?
The InChIKey is AUMYMONRRNMKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BN2O3/c1-6-16-10-9-11-17-14-19-18(15-26-27(19)20-12-7-8-13-28-20)22(21(16)17)25-29-23(2,3)24(4,5)30-25/h9-11,14-15,20H,6-8,12-13H2,1-5H3.
What are the key properties of 5-ethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[f]indazole?
5-ethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[f]indazole has a molecular weight of 406.34 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[f]indazole is sourced from PubChem (CID 164535354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).