7,13,24,30-tetrakis(1-methylbenzimidazol-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

C58H36B2N12O4 — CID 157335233

IUPAC7,13,24,30-tetrakis(1-methylbenzimidazol-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
SMILESCn1c(-c2cnc3c(c2)B2c4cc(-c5nc6ccccc6n5C)cnc4Oc4c5c6c(c(c42)O3)Oc2ncc(-c3nc4ccccc4n3C)cc2B6c2cc(-c3nc4ccccc4n3C)cnc2O5)nc2ccccc21
InChIInChI=1S/C58H36B2N12O4/c1-69-41-17-9-5-13-37(41)65-51(69)29-21-33-55(61-25-29)73-47-45-48(74-56-34(59(33)45)22-30(26-62-56)52-66-38-14-6-10-18-42(38)70(52)2)50-46-49(47)75-57-35(23-31(27-63-57)53-67-39-15-7-11-19-43(39)71(53)3)60(46)36-24-32(28-64-58(36)76-50)54-68-40-16-8-12-20-44(40)72(54)4/h5-28H,1-4H3
InChIKeyQPMOBHRSEOELMC-UHFFFAOYSA-N
MW986.63 g/mol
LogP6.94
Rot. Bonds4

About 7,13,24,30-tetrakis(1-methylbenzimidazol-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-methylbenzimidazol-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 157335233) has the molecular formula C58H36B2N12O4 and a molecular weight of 986.63 g/mol. Its IUPAC name is 7,13,24,30-tetrakis(1-methylbenzimidazol-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-methylbenzimidazol-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 CID157335233
Molecular FormulaC58H36B2N12O4
Molecular Weight986.63 g/mol
Exact Mass986.32
IUPAC Name7,13,24,30-tetrakis(1-methylbenzimidazol-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
SMILESCn1c(-c2cnc3c(c2)B2c4cc(-c5nc6ccccc6n5C)cnc4Oc4c5c6c(c(c42)O3)Oc2ncc(-c3nc4ccccc4n3C)cc2B6c2cc(-c3nc4ccccc4n3C)cnc2O5)nc2ccccc21
InChIInChI=1S/C58H36B2N12O4/c1-69-41-17-9-5-13-37(41)65-51(69)29-21-33-55(61-25-29)73-47-45-48(74-56-34(59(33)45)22-30(26-62-56)52-66-38-14-6-10-18-42(38)70(52)2)50-46-49(47)75-57-35(23-31(27-63-57)53-67-39-15-7-11-19-43(39)71(53)3)60(46)36-24-32(28-64-58(36)76-50)54-68-40-16-8-12-20-44(40)72(54)4/h5-28H,1-4H3
InChIKeyQPMOBHRSEOELMC-UHFFFAOYSA-N
XLogP6.94
TPSA159.76 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.63
LogP ≤ 56.94
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-methylbenzimidazol-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-methylbenzimidazol-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-methylbenzimidazol-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 157335233) is 7,13,24,30-tetrakis(1-methylbenzimidazol-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-methylbenzimidazol-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-methylbenzimidazol-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 Cn1c(-c2cnc3c(c2)B2c4cc(-c5nc6ccccc6n5C)cnc4Oc4c5c6c(c(c42)O3)Oc2ncc(-c3nc4ccccc4n3C)cc2B6c2cc(-c3nc4ccccc4n3C)cnc2O5)nc2ccccc21.
What is the InChIKey of 7,13,24,30-tetrakis(1-methylbenzimidazol-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 QPMOBHRSEOELMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36B2N12O4/c1-69-41-17-9-5-13-37(41)65-51(69)29-21-33-55(61-25-29)73-47-45-48(74-56-34(59(33)45)22-30(26-62-56)52-66-38-14-6-10-18-42(38)70(52)2)50-46-49(47)75-57-35(23-31(27-63-57)53-67-39-15-7-11-19-43(39)71(53)3)60(46)36-24-32(28-64-58(36)76-50)54-68-40-16-8-12-20-44(40)72(54)4/h5-28H,1-4H3.
What are the key properties of 7,13,24,30-tetrakis(1-methylbenzimidazol-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-methylbenzimidazol-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 986.63 g/mol, XLogP of 6.94, 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-methylbenzimidazol-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 157335233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).