4,18-diphenyl-10,12-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C54H37BN2 — CID 153489342

IUPAC4,18-diphenyl-10,12-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)c4c5c3Nc3ccc(-c6ccccc6)cc3B5c3cc(-c5ccccc5)ccc3N4)cc2)cc1
InChIInChI=1S/C54H37BN2/c1-5-13-36(14-6-1)40-21-25-42(26-22-40)46-35-47(43-27-23-41(24-28-43)37-15-7-2-8-16-37)54-52-53(46)56-50-31-29-44(38-17-9-3-10-18-38)33-48(50)55(52)49-34-45(30-32-51(49)57-54)39-19-11-4-12-20-39/h1-35,56-57H
InChIKeyXBSITUZJROXPEF-UHFFFAOYSA-N
MW724.72 g/mol
LogP12.32
Rot. Bonds6

About 4,18-diphenyl-10,12-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

4,18-diphenyl-10,12-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 153489342) has the molecular formula C54H37BN2 and a molecular weight of 724.72 g/mol. Its IUPAC name is 4,18-diphenyl-10,12-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name4,18-diphenyl-10,12-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
PubChem CID153489342
Molecular FormulaC54H37BN2
Molecular Weight724.72 g/mol
Exact Mass724.30
IUPAC Name4,18-diphenyl-10,12-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)c4c5c3Nc3ccc(-c6ccccc6)cc3B5c3cc(-c5ccccc5)ccc3N4)cc2)cc1
InChIInChI=1S/C54H37BN2/c1-5-13-36(14-6-1)40-21-25-42(26-22-40)46-35-47(43-27-23-41(24-28-43)37-15-7-2-8-16-37)54-52-53(46)56-50-31-29-44(38-17-9-3-10-18-38)33-48(50)55(52)49-34-45(30-32-51(49)57-54)39-19-11-4-12-20-39/h1-35,56-57H
InChIKeyXBSITUZJROXPEF-UHFFFAOYSA-N
XLogP12.32
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.72
LogP ≤ 512.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,18-diphenyl-10,12-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene with MolForge

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4,12-bis(2-methylphenyl)-10,18-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
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Frequently Asked Questions

What is the IUPAC name of 4,18-diphenyl-10,12-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The IUPAC name of 4,18-diphenyl-10,12-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 153489342) is 4,18-diphenyl-10,12-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.
What is the SMILES notation for 4,18-diphenyl-10,12-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The canonical SMILES for 4,18-diphenyl-10,12-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)c4c5c3Nc3ccc(-c6ccccc6)cc3B5c3cc(-c5ccccc5)ccc3N4)cc2)cc1.
What is the InChIKey of 4,18-diphenyl-10,12-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The InChIKey is XBSITUZJROXPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37BN2/c1-5-13-36(14-6-1)40-21-25-42(26-22-40)46-35-47(43-27-23-41(24-28-43)37-15-7-2-8-16-37)54-52-53(46)56-50-31-29-44(38-17-9-3-10-18-38)33-48(50)55(52)49-34-45(30-32-51(49)57-54)39-19-11-4-12-20-39/h1-35,56-57H.
What are the key properties of 4,18-diphenyl-10,12-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
4,18-diphenyl-10,12-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 724.72 g/mol, XLogP of 12.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,18-diphenyl-10,12-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 153489342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).