9-[2-[11-(2-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]phenyl]carbazole

C54H33BN2O2 — CID 177104053

About 9-[2-[11-(2-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]phenyl]carbazole

9-[2-[11-(2-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]phenyl]carbazole (PubChem CID 177104053) has the molecular formula C54H33BN2O2 and a molecular weight of 752.68 g/mol. Its IUPAC name is 9-[2-[11-(2-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[2-[11-(2-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]phenyl]carbazole
• PubChem CID: 177104053
• Molecular Formula: C54H33BN2O2
• Molecular Weight: 752.68 g/mol
• Exact Mass: 752.26
• IUPAC Name: 9-[2-[11-(2-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]phenyl]carbazole
• SMILES: c1ccc2c(c1)Oc1cc(-c3ccccc3-n3c4ccccc4c4ccccc43)cc3c1B2Oc1cc(-c2ccccc2-n2c4ccccc4c4ccccc42)ccc1-3
• InChI: InChI=1S/C54H33BN2O2/c1-8-22-45(56-47-24-10-3-17-38(47)39-18-4-11-25-48(39)56)36(15-1)34-29-30-42-43-31-35(33-53-54(43)55(59-52(42)32-34)44-21-7-14-28-51(44)58-53)37-16-2-9-23-46(37)57-49-26-12-5-19-40(49)41-20-6-13-27-50(41)57/h1-33H
• InChIKey: MCWPYWVYDACEKX-UHFFFAOYSA-N
• XLogP: 12.49
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.68
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-[11-(2-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]phenyl]carbazole?

The IUPAC name of 9-[2-[11-(2-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]phenyl]carbazole (CID 177104053) is 9-[2-[11-(2-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]phenyl]carbazole.

What is the SMILES notation for 9-[2-[11-(2-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]phenyl]carbazole?

The canonical SMILES for 9-[2-[11-(2-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]phenyl]carbazole is c1ccc2c(c1)Oc1cc(-c3ccccc3-n3c4ccccc4c4ccccc43)cc3c1B2Oc1cc(-c2ccccc2-n2c4ccccc4c4ccccc42)ccc1-3.

What is the InChIKey of 9-[2-[11-(2-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]phenyl]carbazole?

The InChIKey is MCWPYWVYDACEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33BN2O2/c1-8-22-45(56-47-24-10-3-17-38(47)39-18-4-11-25-48(39)56)36(15-1)34-29-30-42-43-31-35(33-53-54(43)55(59-52(42)32-34)44-21-7-14-28-51(44)58-53)37-16-2-9-23-46(37)57-49-26-12-5-19-40(49)41-20-6-13-27-50(41)57/h1-33H.

What are the key properties of 9-[2-[11-(2-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]phenyl]carbazole?

9-[2-[11-(2-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]phenyl]carbazole has a molecular weight of 752.68 g/mol, XLogP of 12.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[11-(2-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-17-yl]phenyl]carbazole is sourced from PubChem (CID 177104053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).