11-carbazol-9-yl-5,17-di(dibenzofuran-4-yl)-14-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C66H39BN2O3 — CID 174089628

About 11-carbazol-9-yl-5,17-di(dibenzofuran-4-yl)-14-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-carbazol-9-yl-5,17-di(dibenzofuran-4-yl)-14-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 174089628) has the molecular formula C66H39BN2O3 and a molecular weight of 918.86 g/mol. Its IUPAC name is 11-carbazol-9-yl-5,17-di(dibenzofuran-4-yl)-14-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-carbazol-9-yl-5,17-di(dibenzofuran-4-yl)-14-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 174089628
• Molecular Formula: C66H39BN2O3
• Molecular Weight: 918.86 g/mol
• Exact Mass: 918.31
• IUPAC Name: 11-carbazol-9-yl-5,17-di(dibenzofuran-4-yl)-14-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: c1ccc(-c2ccc(N3c4cc(-c5cccc6c5oc5ccccc56)ccc4B4c5ccc(-c6cccc7c6oc6ccccc67)cc5Oc5cc(-n6c7ccccc7c7ccccc76)cc3c54)cc2)cc1
• InChI: InChI=1S/C66H39BN2O3/c1-2-14-40(15-3-1)41-28-32-44(33-29-41)68-58-36-42(46-20-12-22-52-50-18-6-10-26-60(50)71-65(46)52)30-34-54(58)67-55-35-31-43(47-21-13-23-53-51-19-7-11-27-61(51)72-66(47)53)37-62(55)70-63-39-45(38-59(68)64(63)67)69-56-24-8-4-16-48(56)49-17-5-9-25-57(49)69/h1-39H
• InChIKey: CGXUOXPTXPZSNK-UHFFFAOYSA-N
• XLogP: 15.99
• TPSA: 43.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.86
LogP ≤ 5	15.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-carbazol-9-yl-5,17-di(dibenzofuran-4-yl)-14-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-carbazol-9-yl-5,17-di(dibenzofuran-4-yl)-14-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 174089628) is 11-carbazol-9-yl-5,17-di(dibenzofuran-4-yl)-14-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-carbazol-9-yl-5,17-di(dibenzofuran-4-yl)-14-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-carbazol-9-yl-5,17-di(dibenzofuran-4-yl)-14-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is c1ccc(-c2ccc(N3c4cc(-c5cccc6c5oc5ccccc56)ccc4B4c5ccc(-c6cccc7c6oc6ccccc67)cc5Oc5cc(-n6c7ccccc7c7ccccc76)cc3c54)cc2)cc1.

What is the InChIKey of 11-carbazol-9-yl-5,17-di(dibenzofuran-4-yl)-14-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is CGXUOXPTXPZSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H39BN2O3/c1-2-14-40(15-3-1)41-28-32-44(33-29-41)68-58-36-42(46-20-12-22-52-50-18-6-10-26-60(50)71-65(46)52)30-34-54(58)67-55-35-31-43(47-21-13-23-53-51-19-7-11-27-61(51)72-66(47)53)37-62(55)70-63-39-45(38-59(68)64(63)67)69-56-24-8-4-16-48(56)49-17-5-9-25-57(49)69/h1-39H.

What are the key properties of 11-carbazol-9-yl-5,17-di(dibenzofuran-4-yl)-14-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-carbazol-9-yl-5,17-di(dibenzofuran-4-yl)-14-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 918.86 g/mol, XLogP of 15.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-carbazol-9-yl-5,17-di(dibenzofuran-4-yl)-14-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 174089628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).