7,13,24,30-tetrakis(1-methylimidazol-2-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

C42H28B2N12O4 — CID 161413676

IUPAC7,13,24,30-tetrakis(1-methylimidazol-2-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
SMILESCn1ccnc1-c1cnc2c(c1)B1c3cc(-c4nccn4C)cnc3Oc3c4c5c(c(c31)O2)Oc1ncc(-c2nccn2C)cc1B5c1cc(-c2nccn2C)cnc1O4
InChIInChI=1S/C42H28B2N12O4/c1-53-9-5-45-35(53)21-13-25-39(49-17-21)57-31-29-32(58-40-26(43(25)29)14-22(18-50-40)36-46-6-10-54(36)2)34-30-33(31)59-41-27(15-23(19-51-41)37-47-7-11-55(37)3)44(30)28-16-24(20-52-42(28)60-34)38-48-8-12-56(38)4/h5-20H,1-4H3
InChIKeyBAWIRLRFOZXOOX-UHFFFAOYSA-N
MW786.39 g/mol
LogP2.32
Rot. Bonds4

About 7,13,24,30-tetrakis(1-methylimidazol-2-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-tetrakis(1-methylimidazol-2-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 161413676) has the molecular formula C42H28B2N12O4 and a molecular weight of 786.39 g/mol. Its IUPAC name is 7,13,24,30-tetrakis(1-methylimidazol-2-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-tetrakis(1-methylimidazol-2-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 CID161413676
Molecular FormulaC42H28B2N12O4
Molecular Weight786.39 g/mol
Exact Mass786.25
IUPAC Name7,13,24,30-tetrakis(1-methylimidazol-2-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
SMILESCn1ccnc1-c1cnc2c(c1)B1c3cc(-c4nccn4C)cnc3Oc3c4c5c(c(c31)O2)Oc1ncc(-c2nccn2C)cc1B5c1cc(-c2nccn2C)cnc1O4
InChIInChI=1S/C42H28B2N12O4/c1-53-9-5-45-35(53)21-13-25-39(49-17-21)57-31-29-32(58-40-26(43(25)29)14-22(18-50-40)36-46-6-10-54(36)2)34-30-33(31)59-41-27(15-23(19-51-41)37-47-7-11-55(37)3)44(30)28-16-24(20-52-42(28)60-34)38-48-8-12-56(38)4/h5-20H,1-4H3
InChIKeyBAWIRLRFOZXOOX-UHFFFAOYSA-N
XLogP2.32
TPSA159.76 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.39
LogP ≤ 52.32
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-tetrakis(1-methylimidazol-2-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-tetrakis(1-methylimidazol-2-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-tetrakis(1-methylimidazol-2-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 161413676) is 7,13,24,30-tetrakis(1-methylimidazol-2-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-tetrakis(1-methylimidazol-2-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-tetrakis(1-methylimidazol-2-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 Cn1ccnc1-c1cnc2c(c1)B1c3cc(-c4nccn4C)cnc3Oc3c4c5c(c(c31)O2)Oc1ncc(-c2nccn2C)cc1B5c1cc(-c2nccn2C)cnc1O4.
What is the InChIKey of 7,13,24,30-tetrakis(1-methylimidazol-2-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 BAWIRLRFOZXOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28B2N12O4/c1-53-9-5-45-35(53)21-13-25-39(49-17-21)57-31-29-32(58-40-26(43(25)29)14-22(18-50-40)36-46-6-10-54(36)2)34-30-33(31)59-41-27(15-23(19-51-41)37-47-7-11-55(37)3)44(30)28-16-24(20-52-42(28)60-34)38-48-8-12-56(38)4/h5-20H,1-4H3.
What are the key properties of 7,13,24,30-tetrakis(1-methylimidazol-2-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-tetrakis(1-methylimidazol-2-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 786.39 g/mol, XLogP of 2.32, 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-tetrakis(1-methylimidazol-2-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 161413676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).