4,18-bis(benzimidazol-1-yl)-6,16-ditert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

C52H45BN6 — CID 159313914

IUPAC4,18-bis(benzimidazol-1-yl)-6,16-ditert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESCC(C)(C)c1cc(-n2cnc3ccccc32)cc2c1N(c1ccccc1)c1cccc3c1B2c1cc(-n2cnc4ccccc42)cc(C(C)(C)C)c1N3c1ccccc1
InChIInChI=1S/C52H45BN6/c1-51(2,3)38-28-36(56-32-54-42-22-13-15-24-44(42)56)30-40-49(38)58(34-18-9-7-10-19-34)46-26-17-27-47-48(46)53(40)41-31-37(57-33-55-43-23-14-16-25-45(43)57)29-39(52(4,5)6)50(41)59(47)35-20-11-8-12-21-35/h7-33H,1-6H3
InChIKeyXZFHPCRLPSQVES-UHFFFAOYSA-N
MW764.79 g/mol
LogP11.04
Rot. Bonds4

About 4,18-bis(benzimidazol-1-yl)-6,16-ditert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

4,18-bis(benzimidazol-1-yl)-6,16-ditert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 159313914) has the molecular formula C52H45BN6 and a molecular weight of 764.79 g/mol. Its IUPAC name is 4,18-bis(benzimidazol-1-yl)-6,16-ditert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name4,18-bis(benzimidazol-1-yl)-6,16-ditert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
PubChem CID159313914
Molecular FormulaC52H45BN6
Molecular Weight764.79 g/mol
Exact Mass764.38
IUPAC Name4,18-bis(benzimidazol-1-yl)-6,16-ditert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESCC(C)(C)c1cc(-n2cnc3ccccc32)cc2c1N(c1ccccc1)c1cccc3c1B2c1cc(-n2cnc4ccccc42)cc(C(C)(C)C)c1N3c1ccccc1
InChIInChI=1S/C52H45BN6/c1-51(2,3)38-28-36(56-32-54-42-22-13-15-24-44(42)56)30-40-49(38)58(34-18-9-7-10-19-34)46-26-17-27-47-48(46)53(40)41-31-37(57-33-55-43-23-14-16-25-45(43)57)29-39(52(4,5)6)50(41)59(47)35-20-11-8-12-21-35/h7-33H,1-6H3
InChIKeyXZFHPCRLPSQVES-UHFFFAOYSA-N
XLogP11.04
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.79
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,18-bis(benzimidazol-1-yl)-6,16-ditert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene with MolForge

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Related Compounds

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CID 166007012
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 162505107
5,11,22,28-tetraphenyl-5,11,22,28-tetraza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2,4(19),6,8,10(36),12,14,16,20,23,25,27(35),29,31,33-pentadecaene
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CID 167378161
12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 123419959
5,7,13,15-tetraphenyl-3,5,7,13,15,17-hexaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene
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CID 89051577
14-phenyl-6-(2-phenylpropan-2-yl)-8-[2-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
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7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene
CID 123385638
1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole
CID 58978587
4,20-ditert-butyl-12-carbazol-9-yl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaene
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Frequently Asked Questions

What is the IUPAC name of 4,18-bis(benzimidazol-1-yl)-6,16-ditert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The IUPAC name of 4,18-bis(benzimidazol-1-yl)-6,16-ditert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 159313914) is 4,18-bis(benzimidazol-1-yl)-6,16-ditert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.
What is the SMILES notation for 4,18-bis(benzimidazol-1-yl)-6,16-ditert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The canonical SMILES for 4,18-bis(benzimidazol-1-yl)-6,16-ditert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is CC(C)(C)c1cc(-n2cnc3ccccc32)cc2c1N(c1ccccc1)c1cccc3c1B2c1cc(-n2cnc4ccccc42)cc(C(C)(C)C)c1N3c1ccccc1.
What is the InChIKey of 4,18-bis(benzimidazol-1-yl)-6,16-ditert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The InChIKey is XZFHPCRLPSQVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H45BN6/c1-51(2,3)38-28-36(56-32-54-42-22-13-15-24-44(42)56)30-40-49(38)58(34-18-9-7-10-19-34)46-26-17-27-47-48(46)53(40)41-31-37(57-33-55-43-23-14-16-25-45(43)57)29-39(52(4,5)6)50(41)59(47)35-20-11-8-12-21-35/h7-33H,1-6H3.
What are the key properties of 4,18-bis(benzimidazol-1-yl)-6,16-ditert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
4,18-bis(benzimidazol-1-yl)-6,16-ditert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 764.79 g/mol, XLogP of 11.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,18-bis(benzimidazol-1-yl)-6,16-ditert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 159313914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).