2-(24-pyrazol-1-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl)-1,3-thiazole

C30H19BN4S — CID 153495407

IUPAC2-(24-pyrazol-1-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl)-1,3-thiazole
SMILESc1ccc2c(c1)B1c3ccccc3-c3ccc(-n4cccn4)cc3N1c1cc(-c3nccs3)ccc1-2
InChIInChI=1S/C30H19BN4S/c1-3-8-26-22(6-1)24-12-10-20(30-32-15-17-36-30)18-28(24)35-29-19-21(34-16-5-14-33-34)11-13-25(29)23-7-2-4-9-27(23)31(26)35/h1-19H
InChIKeyQNCFAVVZHSZCAV-UHFFFAOYSA-N
MW478.39 g/mol
LogP5.90
Rot. Bonds2

About 2-(24-pyrazol-1-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl)-1,3-thiazole

2-(24-pyrazol-1-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl)-1,3-thiazole (PubChem CID 153495407) has the molecular formula C30H19BN4S and a molecular weight of 478.39 g/mol. Its IUPAC name is 2-(24-pyrazol-1-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(24-pyrazol-1-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl)-1,3-thiazole
PubChem CID153495407
Molecular FormulaC30H19BN4S
Molecular Weight478.39 g/mol
Exact Mass478.14
IUPAC Name2-(24-pyrazol-1-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl)-1,3-thiazole
SMILESc1ccc2c(c1)B1c3ccccc3-c3ccc(-n4cccn4)cc3N1c1cc(-c3nccs3)ccc1-2
InChIInChI=1S/C30H19BN4S/c1-3-8-26-22(6-1)24-12-10-20(30-32-15-17-36-30)18-28(24)35-29-19-21(34-16-5-14-33-34)11-13-25(29)23-7-2-4-9-27(23)31(26)35/h1-19H
InChIKeyQNCFAVVZHSZCAV-UHFFFAOYSA-N
XLogP5.90
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.39
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(24-pyrazol-1-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl)-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(24-pyrazol-1-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl)-1,3-thiazole?
The IUPAC name of 2-(24-pyrazol-1-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl)-1,3-thiazole (CID 153495407) is 2-(24-pyrazol-1-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl)-1,3-thiazole.
What is the SMILES notation for 2-(24-pyrazol-1-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl)-1,3-thiazole?
The canonical SMILES for 2-(24-pyrazol-1-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl)-1,3-thiazole is c1ccc2c(c1)B1c3ccccc3-c3ccc(-n4cccn4)cc3N1c1cc(-c3nccs3)ccc1-2.
What is the InChIKey of 2-(24-pyrazol-1-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl)-1,3-thiazole?
The InChIKey is QNCFAVVZHSZCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19BN4S/c1-3-8-26-22(6-1)24-12-10-20(30-32-15-17-36-30)18-28(24)35-29-19-21(34-16-5-14-33-34)11-13-25(29)23-7-2-4-9-27(23)31(26)35/h1-19H.
What are the key properties of 2-(24-pyrazol-1-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl)-1,3-thiazole?
2-(24-pyrazol-1-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl)-1,3-thiazole has a molecular weight of 478.39 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(24-pyrazol-1-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl)-1,3-thiazole is sourced from PubChem (CID 153495407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).