9-[6-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-1,2,3,7,8,9-hexadeuteriodibenzofuran-4-yl]-1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazole

C54H31BN2O3 — CID 164788681

About 9-[6-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-1,2,3,7,8,9-hexadeuteriodibenzofuran-4-yl]-1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazole

9-[6-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-1,2,3,7,8,9-hexadeuteriodibenzofuran-4-yl]-1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazole (PubChem CID 164788681) has the molecular formula C54H31BN2O3 and a molecular weight of 797.85 g/mol. Its IUPAC name is 9-[6-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-1,2,3,7,8,9-hexadeuteriodibenzofuran-4-yl]-1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazole.

Molecular Properties

• Compound Name: 9-[6-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-1,2,3,7,8,9-hexadeuteriodibenzofuran-4-yl]-1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazole
• PubChem CID: 164788681
• Molecular Formula: C54H31BN2O3
• Molecular Weight: 797.85 g/mol
• Exact Mass: 797.44
• IUPAC Name: 9-[6-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-1,2,3,7,8,9-hexadeuteriodibenzofuran-4-yl]-1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c(-c3c([2H])c([2H])c([2H])c4c3oc3c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c(-n7c8c([2H])c([2H])c([2H])c([2H])c8c8c([2H])c([2H])c([2H])c([2H])c87)c([2H])c([2H])c65)c([2H])c([2H])c([2H])c34)c([2H])c3c1B2c1c([2H])c([2H])c([2H])c([2H])c1O3
• InChI: InChI=1S/C54H31BN2O3/c1-6-21-43-35(13-1)36-14-2-7-22-44(36)56(43)33-27-28-46-40(31-33)37-15-3-8-23-45(37)57(46)47-24-12-18-39-38-17-11-16-34(53(38)60-54(39)47)32-29-50-52-51(30-32)59-49-26-10-5-20-42(49)55(52)41-19-4-9-25-48(41)58-50/h1-31H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D
• InChIKey: JGCLUBZQBQWFSS-PHSLBPHISA-N
• XLogP: 12.17
• TPSA: 41.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.85
LogP ≤ 5	12.17
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-[6-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-1,2,3,7,8,9-hexadeuteriodibenzofuran-4-yl]-1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazole?

The IUPAC name of 9-[6-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-1,2,3,7,8,9-hexadeuteriodibenzofuran-4-yl]-1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazole (CID 164788681) is 9-[6-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-1,2,3,7,8,9-hexadeuteriodibenzofuran-4-yl]-1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazole.

What is the SMILES notation for 9-[6-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-1,2,3,7,8,9-hexadeuteriodibenzofuran-4-yl]-1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazole?

The canonical SMILES for 9-[6-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-1,2,3,7,8,9-hexadeuteriodibenzofuran-4-yl]-1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c(-c3c([2H])c([2H])c([2H])c4c3oc3c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c(-n7c8c([2H])c([2H])c([2H])c([2H])c8c8c([2H])c([2H])c([2H])c([2H])c87)c([2H])c([2H])c65)c([2H])c([2H])c([2H])c34)c([2H])c3c1B2c1c([2H])c([2H])c([2H])c([2H])c1O3.

What is the InChIKey of 9-[6-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-1,2,3,7,8,9-hexadeuteriodibenzofuran-4-yl]-1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazole?

The InChIKey is JGCLUBZQBQWFSS-PHSLBPHISA-N. The full InChI is InChI=1S/C54H31BN2O3/c1-6-21-43-35(13-1)36-14-2-7-22-44(36)56(43)33-27-28-46-40(31-33)37-15-3-8-23-45(37)57(46)47-24-12-18-39-38-17-11-16-34(53(38)60-54(39)47)32-29-50-52-51(30-32)59-49-26-10-5-20-42(49)55(52)41-19-4-9-25-48(41)58-50/h1-31H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D.

What are the key properties of 9-[6-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-1,2,3,7,8,9-hexadeuteriodibenzofuran-4-yl]-1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazole?

9-[6-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-1,2,3,7,8,9-hexadeuteriodibenzofuran-4-yl]-1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazole has a molecular weight of 797.85 g/mol, XLogP of 12.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-1,2,3,7,8,9-hexadeuteriodibenzofuran-4-yl]-1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazole is sourced from PubChem (CID 164788681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).