9-[17-(3,6-dimethylcarbazol-9-yl)-11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-3,6-dimethylcarbazole

C52H37BN2O2 — CID 144879634

About 9-[17-(3,6-dimethylcarbazol-9-yl)-11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-3,6-dimethylcarbazole

9-[17-(3,6-dimethylcarbazol-9-yl)-11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-3,6-dimethylcarbazole (PubChem CID 144879634) has the molecular formula C52H37BN2O2 and a molecular weight of 732.69 g/mol. Its IUPAC name is 9-[17-(3,6-dimethylcarbazol-9-yl)-11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-3,6-dimethylcarbazole.

Molecular Properties

• Compound Name: 9-[17-(3,6-dimethylcarbazol-9-yl)-11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-3,6-dimethylcarbazole
• PubChem CID: 144879634
• Molecular Formula: C52H37BN2O2
• Molecular Weight: 732.69 g/mol
• Exact Mass: 732.29
• IUPAC Name: 9-[17-(3,6-dimethylcarbazol-9-yl)-11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-3,6-dimethylcarbazole
• SMILES: Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc2c(c1)Oc1cc(-c3ccccc3)cc3c1B2c1ccc(-n2c4ccc(C)cc4c4cc(C)ccc42)cc1O3
• InChI: InChI=1S/C52H37BN2O2/c1-30-10-18-44-38(22-30)39-23-31(2)11-19-45(39)54(44)36-14-16-42-48(28-36)56-50-26-35(34-8-6-5-7-9-34)27-51-52(50)53(42)43-17-15-37(29-49(43)57-51)55-46-20-12-32(3)24-40(46)41-25-33(4)13-21-47(41)55/h5-29H,1-4H3
• InChIKey: OSVCAUIFWUASBY-UHFFFAOYSA-N
• XLogP: 11.51
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.69
LogP ≤ 5	11.51
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-[17-(3,6-dimethylcarbazol-9-yl)-11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-3,6-dimethylcarbazole?

The IUPAC name of 9-[17-(3,6-dimethylcarbazol-9-yl)-11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-3,6-dimethylcarbazole (CID 144879634) is 9-[17-(3,6-dimethylcarbazol-9-yl)-11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-3,6-dimethylcarbazole.

What is the SMILES notation for 9-[17-(3,6-dimethylcarbazol-9-yl)-11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-3,6-dimethylcarbazole?

The canonical SMILES for 9-[17-(3,6-dimethylcarbazol-9-yl)-11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-3,6-dimethylcarbazole is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc2c(c1)Oc1cc(-c3ccccc3)cc3c1B2c1ccc(-n2c4ccc(C)cc4c4cc(C)ccc42)cc1O3.

What is the InChIKey of 9-[17-(3,6-dimethylcarbazol-9-yl)-11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-3,6-dimethylcarbazole?

The InChIKey is OSVCAUIFWUASBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37BN2O2/c1-30-10-18-44-38(22-30)39-23-31(2)11-19-45(39)54(44)36-14-16-42-48(28-36)56-50-26-35(34-8-6-5-7-9-34)27-51-52(50)53(42)43-17-15-37(29-49(43)57-51)55-46-20-12-32(3)24-40(46)41-25-33(4)13-21-47(41)55/h5-29H,1-4H3.

What are the key properties of 9-[17-(3,6-dimethylcarbazol-9-yl)-11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-3,6-dimethylcarbazole?

9-[17-(3,6-dimethylcarbazol-9-yl)-11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-3,6-dimethylcarbazole has a molecular weight of 732.69 g/mol, XLogP of 11.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[17-(3,6-dimethylcarbazol-9-yl)-11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-3,6-dimethylcarbazole is sourced from PubChem (CID 144879634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).