9-[2-[5-(4-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]carbazole

C54H33BN2O2 — CID 177104508

About 9-[2-[5-(4-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]carbazole

9-[2-[5-(4-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]carbazole (PubChem CID 177104508) has the molecular formula C54H33BN2O2 and a molecular weight of 752.68 g/mol. Its IUPAC name is 9-[2-[5-(4-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[2-[5-(4-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]carbazole
• PubChem CID: 177104508
• Molecular Formula: C54H33BN2O2
• Molecular Weight: 752.68 g/mol
• Exact Mass: 752.26
• IUPAC Name: 9-[2-[5-(4-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]carbazole
• SMILES: c1ccc2c(c1)OB1c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3Oc3cc(-c4ccccc4-n4c5ccccc5c5ccccc54)cc-2c31
• InChI: InChI=1S/C54H33BN2O2/c1-7-19-46(57-49-22-10-4-16-41(49)42-17-5-11-23-50(42)57)38(13-1)36-31-44-43-18-6-12-24-51(43)59-55-45-30-27-35(32-52(45)58-53(33-36)54(44)55)34-25-28-37(29-26-34)56-47-20-8-2-14-39(47)40-15-3-9-21-48(40)56/h1-33H
• InChIKey: HRSSXYXCOIRJGC-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-[5-(4-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]carbazole?

The IUPAC name of 9-[2-[5-(4-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]carbazole (CID 177104508) is 9-[2-[5-(4-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]carbazole.

What is the SMILES notation for 9-[2-[5-(4-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]carbazole?

The canonical SMILES for 9-[2-[5-(4-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]carbazole is c1ccc2c(c1)OB1c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3Oc3cc(-c4ccccc4-n4c5ccccc5c5ccccc54)cc-2c31.

What is the InChIKey of 9-[2-[5-(4-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]carbazole?

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

What are the key properties of 9-[2-[5-(4-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]carbazole?

9-[2-[5-(4-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-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-[5-(4-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]phenyl]carbazole is sourced from PubChem (CID 177104508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).