3,4,6,16,18,19-hexadeuterio-8,14-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-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

C78H45BN4O3 — CID 171423607

About 3,4,6,16,18,19-hexadeuterio-8,14-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-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

3,4,6,16,18,19-hexadeuterio-8,14-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-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 171423607) has the molecular formula C78H45BN4O3 and a molecular weight of 1119.19 g/mol. Its IUPAC name is 3,4,6,16,18,19-hexadeuterio-8,14-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-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: 3,4,6,16,18,19-hexadeuterio-8,14-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-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: 171423607
• Molecular Formula: C78H45BN4O3
• Molecular Weight: 1119.19 g/mol
• Exact Mass: 1118.50
• IUPAC Name: 3,4,6,16,18,19-hexadeuterio-8,14-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-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(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(-c4ccc5oc6ccccc6c5c4)cc3N(c3cccc4oc5ccccc5c34)c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1cccc2oc3ccccc3c12
• InChI: InChI=1S/C78H45BN4O3/c1-8-24-60-50(17-1)51-18-2-9-25-61(51)80(60)48-36-38-58-66(44-48)82(64-28-15-33-74-76(64)55-22-6-13-31-71(55)85-74)68-42-47(46-35-40-73-57(41-46)54-21-5-12-30-70(54)84-73)43-69-78(68)79(58)59-39-37-49(81-62-26-10-3-19-52(62)53-20-4-11-27-63(53)81)45-67(59)83(69)65-29-16-34-75-77(65)56-23-7-14-32-72(56)86-75/h1-45H/i1D,2D,3D,4D,8D,9D,10D,11D,17D,18D,19D,20D,24D,25D,26D,27D,36D,37D,38D,39D,44D,45D
• InChIKey: PKHRJTSJMPUXOO-LKJDACDGSA-N
• XLogP: 19.33
• TPSA: 55.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.19
LogP ≤ 5	19.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4,6,16,18,19-hexadeuterio-8,14-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-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 3,4,6,16,18,19-hexadeuterio-8,14-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-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 171423607) is 3,4,6,16,18,19-hexadeuterio-8,14-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-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 3,4,6,16,18,19-hexadeuterio-8,14-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-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 3,4,6,16,18,19-hexadeuterio-8,14-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-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(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(-c4ccc5oc6ccccc6c5c4)cc3N(c3cccc4oc5ccccc5c34)c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1cccc2oc3ccccc3c12.

What is the InChIKey of 3,4,6,16,18,19-hexadeuterio-8,14-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-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 PKHRJTSJMPUXOO-LKJDACDGSA-N. The full InChI is InChI=1S/C78H45BN4O3/c1-8-24-60-50(17-1)51-18-2-9-25-61(51)80(60)48-36-38-58-66(44-48)82(64-28-15-33-74-76(64)55-22-6-13-31-71(55)85-74)68-42-47(46-35-40-73-57(41-46)54-21-5-12-30-70(54)84-73)43-69-78(68)79(58)59-39-37-49(81-62-26-10-3-19-52(62)53-20-4-11-27-63(53)81)45-67(59)83(69)65-29-16-34-75-77(65)56-23-7-14-32-72(56)86-75/h1-45H/i1D,2D,3D,4D,8D,9D,10D,11D,17D,18D,19D,20D,24D,25D,26D,27D,36D,37D,38D,39D,44D,45D.

What are the key properties of 3,4,6,16,18,19-hexadeuterio-8,14-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-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?

3,4,6,16,18,19-hexadeuterio-8,14-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-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 1119.19 g/mol, XLogP of 19.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,6,16,18,19-hexadeuterio-8,14-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-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 171423607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).