9-[4-[11-(6-carbazol-9-yldibenzofuran-1-yl)-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-4-yl]phenyl]carbazole

C60H35BN2O3 — CID 177105216

About 9-[4-[11-(6-carbazol-9-yldibenzofuran-1-yl)-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-4-yl]phenyl]carbazole

9-[4-[11-(6-carbazol-9-yldibenzofuran-1-yl)-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-4-yl]phenyl]carbazole (PubChem CID 177105216) has the molecular formula C60H35BN2O3 and a molecular weight of 842.76 g/mol. Its IUPAC name is 9-[4-[11-(6-carbazol-9-yldibenzofuran-1-yl)-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-4-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[11-(6-carbazol-9-yldibenzofuran-1-yl)-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-4-yl]phenyl]carbazole
• PubChem CID: 177105216
• Molecular Formula: C60H35BN2O3
• Molecular Weight: 842.76 g/mol
• Exact Mass: 842.27
• IUPAC Name: 9-[4-[11-(6-carbazol-9-yldibenzofuran-1-yl)-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-4-yl]phenyl]carbazole
• SMILES: c1ccc2c(c1)OB1c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc3Oc3cc(-c4cccc5oc6c(-n7c8ccccc8c8ccccc87)cccc6c45)cc-2c31
• InChI: InChI=1S/C60H35BN2O3/c1-6-20-49-41(13-1)42-14-2-7-21-50(42)62(49)39-30-27-36(28-31-39)37-29-32-55-48(34-37)61-59-47(45-17-5-10-25-54(45)66-61)33-38(35-57(59)64-55)40-18-12-26-56-58(40)46-19-11-24-53(60(46)65-56)63-51-22-8-3-15-43(51)44-16-4-9-23-52(44)63/h1-35H
• InChIKey: PBVRNHUEWCEDLS-UHFFFAOYSA-N
• XLogP: 14.39
• TPSA: 41.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.76
LogP ≤ 5	14.39
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 9-[4-[11-(6-carbazol-9-yldibenzofuran-1-yl)-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-4-yl]phenyl]carbazole?

The IUPAC name of 9-[4-[11-(6-carbazol-9-yldibenzofuran-1-yl)-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-4-yl]phenyl]carbazole (CID 177105216) is 9-[4-[11-(6-carbazol-9-yldibenzofuran-1-yl)-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-4-yl]phenyl]carbazole.

What is the SMILES notation for 9-[4-[11-(6-carbazol-9-yldibenzofuran-1-yl)-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-4-yl]phenyl]carbazole?

The canonical SMILES for 9-[4-[11-(6-carbazol-9-yldibenzofuran-1-yl)-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-4-yl]phenyl]carbazole is c1ccc2c(c1)OB1c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc3Oc3cc(-c4cccc5oc6c(-n7c8ccccc8c8ccccc87)cccc6c45)cc-2c31.

What is the InChIKey of 9-[4-[11-(6-carbazol-9-yldibenzofuran-1-yl)-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-4-yl]phenyl]carbazole?

The InChIKey is PBVRNHUEWCEDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H35BN2O3/c1-6-20-49-41(13-1)42-14-2-7-21-50(42)62(49)39-30-27-36(28-31-39)37-29-32-55-48(34-37)61-59-47(45-17-5-10-25-54(45)66-61)33-38(35-57(59)64-55)40-18-12-26-56-58(40)46-19-11-24-53(60(46)65-56)63-51-22-8-3-15-43(51)44-16-4-9-23-52(44)63/h1-35H.

What are the key properties of 9-[4-[11-(6-carbazol-9-yldibenzofuran-1-yl)-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-4-yl]phenyl]carbazole?

9-[4-[11-(6-carbazol-9-yldibenzofuran-1-yl)-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-4-yl]phenyl]carbazole has a molecular weight of 842.76 g/mol, XLogP of 14.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[11-(6-carbazol-9-yldibenzofuran-1-yl)-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-4-yl]phenyl]carbazole is sourced from PubChem (CID 177105216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).