9-[3-(4,18-diphenyl-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-11-yl)phenyl]carbazole

C48H30BNO2 — CID 144878708

About 9-[3-(4,18-diphenyl-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-11-yl)phenyl]carbazole

9-[3-(4,18-diphenyl-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-11-yl)phenyl]carbazole (PubChem CID 144878708) has the molecular formula C48H30BNO2 and a molecular weight of 663.59 g/mol. Its IUPAC name is 9-[3-(4,18-diphenyl-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-11-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-(4,18-diphenyl-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-11-yl)phenyl]carbazole
• PubChem CID: 144878708
• Molecular Formula: C48H30BNO2
• Molecular Weight: 663.59 g/mol
• Exact Mass: 663.24
• IUPAC Name: 9-[3-(4,18-diphenyl-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-11-yl)phenyl]carbazole
• SMILES: c1ccc(-c2ccc3c(c2)B2c4cc(-c5ccccc5)ccc4Oc4cc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc(c42)O3)cc1
• InChI: InChI=1S/C48H30BNO2/c1-3-12-31(13-4-1)34-22-24-44-40(27-34)49-41-28-35(32-14-5-2-6-15-32)23-25-45(41)52-47-30-36(29-46(51-44)48(47)49)33-16-11-17-37(26-33)50-42-20-9-7-18-38(42)39-19-8-10-21-43(39)50/h1-30H
• InChIKey: DRRKPWHYPIGRJY-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.59
LogP ≤ 5	10.51
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-[3-(4,18-diphenyl-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-11-yl)phenyl]carbazole?

The IUPAC name of 9-[3-(4,18-diphenyl-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-11-yl)phenyl]carbazole (CID 144878708) is 9-[3-(4,18-diphenyl-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-11-yl)phenyl]carbazole.

What is the SMILES notation for 9-[3-(4,18-diphenyl-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-11-yl)phenyl]carbazole?

The canonical SMILES for 9-[3-(4,18-diphenyl-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-11-yl)phenyl]carbazole is c1ccc(-c2ccc3c(c2)B2c4cc(-c5ccccc5)ccc4Oc4cc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc(c42)O3)cc1.

What is the InChIKey of 9-[3-(4,18-diphenyl-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-11-yl)phenyl]carbazole?

The InChIKey is DRRKPWHYPIGRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30BNO2/c1-3-12-31(13-4-1)34-22-24-44-40(27-34)49-41-28-35(32-14-5-2-6-15-32)23-25-45(41)52-47-30-36(29-46(51-44)48(47)49)33-16-11-17-37(26-33)50-42-20-9-7-18-38(42)39-19-8-10-21-43(39)50/h1-30H.

What are the key properties of 9-[3-(4,18-diphenyl-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-11-yl)phenyl]carbazole?

9-[3-(4,18-diphenyl-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-11-yl)phenyl]carbazole has a molecular weight of 663.59 g/mol, XLogP of 10.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(4,18-diphenyl-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-11-yl)phenyl]carbazole is sourced from PubChem (CID 144878708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).