7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene

C38H20B2N12O4 — CID 158035039

IUPAC7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene
SMILESc1cnn(-c2cnc3c(c2)B2c4cc(-n5cccn5)cnc4Oc4c5c6c(c(c42)O3)Oc2ncc(-n3cccn3)cc2B6c2cc(-n3cccn3)cnc2O5)c1
InChIInChI=1S/C38H20B2N12O4/c1-5-45-49(9-1)21-13-25-35(41-17-21)53-31-29-32(54-36-26(39(25)29)14-22(18-42-36)50-10-2-6-46-50)34-30-33(31)55-37-27(15-23(19-43-37)51-11-3-7-47-51)40(30)28-16-24(20-44-38(28)56-34)52-12-4-8-48-52/h1-20H
InChIKeyLHJUYGLNGFRTFS-UHFFFAOYSA-N
MW730.28 g/mol
LogP1.46
Rot. Bonds4

About 7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene

7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene (PubChem CID 158035039) has the molecular formula C38H20B2N12O4 and a molecular weight of 730.28 g/mol. Its IUPAC name is 7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene.

Molecular Properties

Compound Name7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene
PubChem CID158035039
Molecular FormulaC38H20B2N12O4
Molecular Weight730.28 g/mol
Exact Mass730.19
IUPAC Name7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene
SMILESc1cnn(-c2cnc3c(c2)B2c4cc(-n5cccn5)cnc4Oc4c5c6c(c(c42)O3)Oc2ncc(-n3cccn3)cc2B6c2cc(-n3cccn3)cnc2O5)c1
InChIInChI=1S/C38H20B2N12O4/c1-5-45-49(9-1)21-13-25-35(41-17-21)53-31-29-32(54-36-26(39(25)29)14-22(18-42-36)50-10-2-6-46-50)34-30-33(31)55-37-27(15-23(19-43-37)51-11-3-7-47-51)40(30)28-16-24(20-44-38(28)56-34)52-12-4-8-48-52/h1-20H
InChIKeyLHJUYGLNGFRTFS-UHFFFAOYSA-N
XLogP1.46
TPSA159.76 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.28
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene?
The IUPAC name of 7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene (CID 158035039) is 7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene.
What is the SMILES notation for 7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene?
The canonical SMILES for 7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene is c1cnn(-c2cnc3c(c2)B2c4cc(-n5cccn5)cnc4Oc4c5c6c(c(c42)O3)Oc2ncc(-n3cccn3)cc2B6c2cc(-n3cccn3)cnc2O5)c1.
What is the InChIKey of 7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene?
The InChIKey is LHJUYGLNGFRTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20B2N12O4/c1-5-45-49(9-1)21-13-25-35(41-17-21)53-31-29-32(54-36-26(39(25)29)14-22(18-42-36)50-10-2-6-46-50)34-30-33(31)55-37-27(15-23(19-43-37)51-11-3-7-47-51)40(30)28-16-24(20-44-38(28)56-34)52-12-4-8-48-52/h1-20H.
What are the key properties of 7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene?
7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene has a molecular weight of 730.28 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene is sourced from PubChem (CID 158035039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).