14-[2-dibenzofuran-2-yl-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C74H57BN2O2 — CID 170532893

About 14-[2-dibenzofuran-2-yl-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

14-[2-dibenzofuran-2-yl-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 170532893) has the molecular formula C74H57BN2O2 and a molecular weight of 1022.12 g/mol. Its IUPAC name is 14-[2-dibenzofuran-2-yl-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 14-[2-dibenzofuran-2-yl-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 170532893
• Molecular Formula: C74H57BN2O2
• Molecular Weight: 1022.12 g/mol
• Exact Mass: 1021.48
• IUPAC Name: 14-[2-dibenzofuran-2-yl-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)N(c2c(-c5ccc6oc7ccccc7c6c5)cccc2-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc52)c2ccc(-c5ccccc5)cc2B4c2cc(-c4ccccc4)ccc2O3)c([2H])c1[2H]
• InChI: InChI=1S/C74H57BN2O2/c1-73(2,3)53-32-35-62-57(44-53)58-45-54(74(4,5)6)33-36-63(58)76(62)65-27-18-26-55(51-31-37-68-59(39-51)56-25-16-17-28-67(56)78-68)72(65)77-64-34-29-49(46-19-10-7-11-20-46)40-60(64)75-61-41-50(47-21-12-8-13-22-47)30-38-69(61)79-70-43-52(42-66(77)71(70)75)48-23-14-9-15-24-48/h7-45H,1-6H3/i9D,14D,15D,23D,24D
• InChIKey: TUUFUVVVDRVGAX-YDQZTQFVSA-N
• XLogP: 18.35
• TPSA: 30.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.12
LogP ≤ 5	18.35
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 14-[2-dibenzofuran-2-yl-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 14-[2-dibenzofuran-2-yl-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 170532893) is 14-[2-dibenzofuran-2-yl-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 14-[2-dibenzofuran-2-yl-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 14-[2-dibenzofuran-2-yl-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)N(c2c(-c5ccc6oc7ccccc7c6c5)cccc2-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc52)c2ccc(-c5ccccc5)cc2B4c2cc(-c4ccccc4)ccc2O3)c([2H])c1[2H].

What is the InChIKey of 14-[2-dibenzofuran-2-yl-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is TUUFUVVVDRVGAX-YDQZTQFVSA-N. The full InChI is InChI=1S/C74H57BN2O2/c1-73(2,3)53-32-35-62-57(44-53)58-45-54(74(4,5)6)33-36-63(58)76(62)65-27-18-26-55(51-31-37-68-59(39-51)56-25-16-17-28-67(56)78-68)72(65)77-64-34-29-49(46-19-10-7-11-20-46)40-60(64)75-61-41-50(47-21-12-8-13-22-47)30-38-69(61)79-70-43-52(42-66(77)71(70)75)48-23-14-9-15-24-48/h7-45H,1-6H3/i9D,14D,15D,23D,24D.

What are the key properties of 14-[2-dibenzofuran-2-yl-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

14-[2-dibenzofuran-2-yl-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1022.12 g/mol, XLogP of 18.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2-dibenzofuran-2-yl-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(2,3,4,5,6-pentadeuteriophenyl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 170532893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).