7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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(16),12,14,18,21,23,25,28(33),29,31-pentadecaene

C40H22B2N10O4 — CID 160984239

IUPAC7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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(16),12,14,18,21,23,25,28(33),29,31-pentadecaene
SMILESc1cnn(-c2ccc3c(c2)B2c4cc(-n5cccn5)cnc4Oc4c5c6c(c(c42)O3)Oc2ncc(-n3cccn3)cc2B6c2cc(-n3cccn3)ccc2O5)c1
InChIInChI=1S/C40H22B2N10O4/c1-9-45-49(13-1)23-5-7-31-27(17-23)41-29-19-25(51-15-3-11-47-51)21-43-39(29)55-37-33(41)35(53-31)38-34-36(37)54-32-8-6-24(50-14-2-10-46-50)18-28(32)42(34)30-20-26(22-44-40(30)56-38)52-16-4-12-48-52/h1-22H
InChIKeySFQGSGIEARNJMM-UHFFFAOYSA-N
MW728.31 g/mol
LogP2.67
Rot. Bonds4

About 7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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(16),12,14,18,21,23,25,28(33),29,31-pentadecaene

7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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(16),12,14,18,21,23,25,28(33),29,31-pentadecaene (PubChem CID 160984239) has the molecular formula C40H22B2N10O4 and a molecular weight of 728.31 g/mol. Its IUPAC name is 7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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(16),12,14,18,21,23,25,28(33),29,31-pentadecaene.

Molecular Properties

Compound Name7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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(16),12,14,18,21,23,25,28(33),29,31-pentadecaene
PubChem CID160984239
Molecular FormulaC40H22B2N10O4
Molecular Weight728.31 g/mol
Exact Mass728.20
IUPAC Name7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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(16),12,14,18,21,23,25,28(33),29,31-pentadecaene
SMILESc1cnn(-c2ccc3c(c2)B2c4cc(-n5cccn5)cnc4Oc4c5c6c(c(c42)O3)Oc2ncc(-n3cccn3)cc2B6c2cc(-n3cccn3)ccc2O5)c1
InChIInChI=1S/C40H22B2N10O4/c1-9-45-49(13-1)23-5-7-31-27(17-23)41-29-19-25(51-15-3-11-47-51)21-43-39(29)55-37-33(41)35(53-31)38-34-36(37)54-32-8-6-24(50-14-2-10-46-50)18-28(32)42(34)30-20-26(22-44-40(30)56-38)52-16-4-12-48-52/h1-22H
InChIKeySFQGSGIEARNJMM-UHFFFAOYSA-N
XLogP2.67
TPSA133.98 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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-5,22-diaza-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(16),12,14,18,21,23,25,28(33),29,31-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-5,22-diaza-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(16),12,14,18,21,23,25,28(33),29,31-pentadecaene?
The IUPAC name of 7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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(16),12,14,18,21,23,25,28(33),29,31-pentadecaene (CID 160984239) is 7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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(16),12,14,18,21,23,25,28(33),29,31-pentadecaene.
What is the SMILES notation for 7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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(16),12,14,18,21,23,25,28(33),29,31-pentadecaene?
The canonical SMILES for 7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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(16),12,14,18,21,23,25,28(33),29,31-pentadecaene is c1cnn(-c2ccc3c(c2)B2c4cc(-n5cccn5)cnc4Oc4c5c6c(c(c42)O3)Oc2ncc(-n3cccn3)cc2B6c2cc(-n3cccn3)ccc2O5)c1.
What is the InChIKey of 7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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(16),12,14,18,21,23,25,28(33),29,31-pentadecaene?
The InChIKey is SFQGSGIEARNJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22B2N10O4/c1-9-45-49(13-1)23-5-7-31-27(17-23)41-29-19-25(51-15-3-11-47-51)21-43-39(29)55-37-33(41)35(53-31)38-34-36(37)54-32-8-6-24(50-14-2-10-46-50)18-28(32)42(34)30-20-26(22-44-40(30)56-38)52-16-4-12-48-52/h1-22H.
What are the key properties of 7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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(16),12,14,18,21,23,25,28(33),29,31-pentadecaene?
7,13,24,30-tetra(pyrazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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(16),12,14,18,21,23,25,28(33),29,31-pentadecaene has a molecular weight of 728.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 14 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-5,22-diaza-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(16),12,14,18,21,23,25,28(33),29,31-pentadecaene is sourced from PubChem (CID 160984239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).