3-carbazol-9-yl-9-[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]carbazole

C54H31BN2O3 — CID 156678273

About 3-carbazol-9-yl-9-[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]carbazole

3-carbazol-9-yl-9-[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]carbazole (PubChem CID 156678273) has the molecular formula C54H31BN2O3 and a molecular weight of 766.67 g/mol. Its IUPAC name is 3-carbazol-9-yl-9-[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]carbazole.

Molecular Properties

• Compound Name: 3-carbazol-9-yl-9-[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]carbazole
• PubChem CID: 156678273
• Molecular Formula: C54H31BN2O3
• Molecular Weight: 766.67 g/mol
• Exact Mass: 766.24
• IUPAC Name: 3-carbazol-9-yl-9-[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]carbazole
• SMILES: c1ccc2c(c1)Oc1cc(-c3cccc4c3oc3c(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cccc34)cc3c1B2c1ccccc1O3
• InChI: InChI=1S/C54H31BN2O3/c1-6-21-43-35(13-1)36-14-2-7-22-44(36)56(43)33-27-28-46-40(31-33)37-15-3-8-23-45(37)57(46)47-24-12-18-39-38-17-11-16-34(53(38)60-54(39)47)32-29-50-52-51(30-32)59-49-26-10-5-20-42(49)55(52)41-19-4-9-25-48(41)58-50/h1-31H
• InChIKey: JGCLUBZQBQWFSS-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 41.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.67
LogP ≤ 5	12.17
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 3-carbazol-9-yl-9-[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]carbazole?

The IUPAC name of 3-carbazol-9-yl-9-[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]carbazole (CID 156678273) is 3-carbazol-9-yl-9-[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]carbazole.

What is the SMILES notation for 3-carbazol-9-yl-9-[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]carbazole?

The canonical SMILES for 3-carbazol-9-yl-9-[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]carbazole is c1ccc2c(c1)Oc1cc(-c3cccc4c3oc3c(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cccc34)cc3c1B2c1ccccc1O3.

What is the InChIKey of 3-carbazol-9-yl-9-[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]carbazole?

The InChIKey is JGCLUBZQBQWFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31BN2O3/c1-6-21-43-35(13-1)36-14-2-7-22-44(36)56(43)33-27-28-46-40(31-33)37-15-3-8-23-45(37)57(46)47-24-12-18-39-38-17-11-16-34(53(38)60-54(39)47)32-29-50-52-51(30-32)59-49-26-10-5-20-42(49)55(52)41-19-4-9-25-48(41)58-50/h1-31H.

What are the key properties of 3-carbazol-9-yl-9-[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]carbazole?

3-carbazol-9-yl-9-[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]carbazole has a molecular weight of 766.67 g/mol, XLogP of 12.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbazol-9-yl-9-[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]carbazole is sourced from PubChem (CID 156678273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).