9-[2-[11-(3-dibenzofuran-1-ylphenyl)-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]phenyl]carbazole

C55H34BNO2 — CID 177104900

About 9-[2-[11-(3-dibenzofuran-1-ylphenyl)-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]phenyl]carbazole

9-[2-[11-(3-dibenzofuran-1-ylphenyl)-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]phenyl]carbazole (PubChem CID 177104900) has the molecular formula C55H34BNO2 and a molecular weight of 751.69 g/mol. Its IUPAC name is 9-[2-[11-(3-dibenzofuran-1-ylphenyl)-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[2-[11-(3-dibenzofuran-1-ylphenyl)-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]phenyl]carbazole
• PubChem CID: 177104900
• Molecular Formula: C55H34BNO2
• Molecular Weight: 751.69 g/mol
• Exact Mass: 751.27
• IUPAC Name: 9-[2-[11-(3-dibenzofuran-1-ylphenyl)-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]phenyl]carbazole
• SMILES: c1cc(-c2cc3c4c(c2)-c2ccccc2CB4c2cc(-c4ccccc4-n4c5ccccc5c5ccccc54)ccc2O3)cc(-c2cccc3oc4ccccc4c23)c1
• InChI: InChI=1S/C55H34BNO2/c1-2-16-39-37(13-1)33-56-46-31-36(40-17-3-7-22-47(40)57-48-23-8-4-18-42(48)43-19-5-9-24-49(43)57)27-28-51(46)59-53-32-38(30-45(39)55(53)56)34-14-11-15-35(29-34)41-21-12-26-52-54(41)44-20-6-10-25-50(44)58-52/h1-32H,33H2
• InChIKey: XVLJRRJAANEVLM-UHFFFAOYSA-N
• XLogP: 13.16
• TPSA: 27.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.69
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-[11-(3-dibenzofuran-1-ylphenyl)-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]phenyl]carbazole?

The IUPAC name of 9-[2-[11-(3-dibenzofuran-1-ylphenyl)-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]phenyl]carbazole (CID 177104900) is 9-[2-[11-(3-dibenzofuran-1-ylphenyl)-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]phenyl]carbazole.

What is the SMILES notation for 9-[2-[11-(3-dibenzofuran-1-ylphenyl)-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]phenyl]carbazole?

The canonical SMILES for 9-[2-[11-(3-dibenzofuran-1-ylphenyl)-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]phenyl]carbazole is c1cc(-c2cc3c4c(c2)-c2ccccc2CB4c2cc(-c4ccccc4-n4c5ccccc5c5ccccc54)ccc2O3)cc(-c2cccc3oc4ccccc4c23)c1.

What is the InChIKey of 9-[2-[11-(3-dibenzofuran-1-ylphenyl)-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]phenyl]carbazole?

The InChIKey is XVLJRRJAANEVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34BNO2/c1-2-16-39-37(13-1)33-56-46-31-36(40-17-3-7-22-47(40)57-48-23-8-4-18-42(48)43-19-5-9-24-49(43)57)27-28-51(46)59-53-32-38(30-45(39)55(53)56)34-14-11-15-35(29-34)41-21-12-26-52-54(41)44-20-6-10-25-50(44)58-52/h1-32H,33H2.

What are the key properties of 9-[2-[11-(3-dibenzofuran-1-ylphenyl)-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]phenyl]carbazole?

9-[2-[11-(3-dibenzofuran-1-ylphenyl)-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]phenyl]carbazole has a molecular weight of 751.69 g/mol, XLogP of 13.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[11-(3-dibenzofuran-1-ylphenyl)-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]phenyl]carbazole is sourced from PubChem (CID 177104900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).