5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

C24H22BN3O2 — CID 58037609

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
SMILESCC1(C)OB(c2ccc3c(c2)c2ncccc2n2c4ccccc4nc32)OC1(C)C
InChIInChI=1S/C24H22BN3O2/c1-23(2)24(3,4)30-25(29-23)15-11-12-16-17(14-15)21-20(10-7-13-26-21)28-19-9-6-5-8-18(19)27-22(16)28/h5-14H,1-4H3
InChIKeyBYIOCSMQKXYSHG-UHFFFAOYSA-N
MW395.27 g/mol
LogP4.49
Rot. Bonds1

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (PubChem CID 58037609) has the molecular formula C24H22BN3O2 and a molecular weight of 395.27 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
PubChem CID58037609
Molecular FormulaC24H22BN3O2
Molecular Weight395.27 g/mol
Exact Mass395.18
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
SMILESCC1(C)OB(c2ccc3c(c2)c2ncccc2n2c4ccccc4nc32)OC1(C)C
InChIInChI=1S/C24H22BN3O2/c1-23(2)24(3,4)30-25(29-23)15-11-12-16-17(14-15)21-20(10-7-13-26-21)28-19-9-6-5-8-18(19)27-22(16)28/h5-14H,1-4H3
InChIKeyBYIOCSMQKXYSHG-UHFFFAOYSA-N
XLogP4.49
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (CID 58037609) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is CC1(C)OB(c2ccc3c(c2)c2ncccc2n2c4ccccc4nc32)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The InChIKey is BYIOCSMQKXYSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BN3O2/c1-23(2)24(3,4)30-25(29-23)15-11-12-16-17(14-15)21-20(10-7-13-26-21)28-19-9-6-5-8-18(19)27-22(16)28/h5-14H,1-4H3.
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene has a molecular weight of 395.27 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 58037609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).