5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C23H21BN4O2 — CID 58038104

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESCC1(C)OB(c2ccc3c(c2)c2nccnc2n2c4ccccc4nc32)OC1(C)C
InChIInChI=1S/C23H21BN4O2/c1-22(2)23(3,4)30-24(29-22)14-9-10-15-16(13-14)19-21(26-12-11-25-19)28-18-8-6-5-7-17(18)27-20(15)28/h5-13H,1-4H3
InChIKeyWGEZMCAJNOJSSM-UHFFFAOYSA-N
MW396.26 g/mol
LogP3.88
Rot. Bonds1

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 58038104) has the molecular formula C23H21BN4O2 and a molecular weight of 396.26 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
PubChem CID58038104
Molecular FormulaC23H21BN4O2
Molecular Weight396.26 g/mol
Exact Mass396.18
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESCC1(C)OB(c2ccc3c(c2)c2nccnc2n2c4ccccc4nc32)OC1(C)C
InChIInChI=1S/C23H21BN4O2/c1-22(2)23(3,4)30-24(29-22)14-9-10-15-16(13-14)19-21(26-12-11-25-19)28-18-8-6-5-7-17(18)27-20(15)28/h5-13H,1-4H3
InChIKeyWGEZMCAJNOJSSM-UHFFFAOYSA-N
XLogP3.88
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-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)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 58038104) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is CC1(C)OB(c2ccc3c(c2)c2nccnc2n2c4ccccc4nc32)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The InChIKey is WGEZMCAJNOJSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BN4O2/c1-22(2)23(3,4)30-24(29-22)14-9-10-15-16(13-14)19-21(26-12-11-25-19)28-18-8-6-5-7-17(18)27-20(15)28/h5-13H,1-4H3.
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 396.26 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 58038104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).