9-[8,14-bis(2-dibenzofuran-1-yldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-11-(9-phenylcarbazol-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile

C110H60BN7O4 — CID 177067502

About 9-[8,14-bis(2-dibenzofuran-1-yldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-11-(9-phenylcarbazol-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile

9-[8,14-bis(2-dibenzofuran-1-yldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-11-(9-phenylcarbazol-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile (PubChem CID 177067502) has the molecular formula C110H60BN7O4 and a molecular weight of 1568.63 g/mol. Its IUPAC name is 9-[8,14-bis(2-dibenzofuran-1-yldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-11-(9-phenylcarbazol-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[8,14-bis(2-dibenzofuran-1-yldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-11-(9-phenylcarbazol-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile
• PubChem CID: 177067502
• Molecular Formula: C110H60BN7O4
• Molecular Weight: 1568.63 g/mol
• Exact Mass: 1567.57
• IUPAC Name: 9-[8,14-bis(2-dibenzofuran-1-yldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-11-(9-phenylcarbazol-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(C#N)c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3cccc4oc5ccccc5c34)ccc3oc4ccccc4c13)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([N+]#[C-])c([2H])c([2H])c42)cc1N3c1c(-c2cccc3oc4ccccc4c23)ccc2oc3ccccc3c12
• InChI: InChI=1S/C110H60BN7O4/c1-113-66-43-52-91-83(59-66)72-25-7-14-34-88(72)116(91)69-45-49-85-93(61-69)118(110-76(47-54-103-107(110)80-29-11-18-38-99(80)122-103)74-31-20-40-101-105(74)78-27-9-16-36-97(78)120-101)95-58-65(64-42-51-90-82(56-64)71-24-6-12-32-86(71)114(90)67-21-3-2-4-22-67)57-94-108(95)111(85)84-48-44-68(115-87-33-13-5-23-70(87)81-55-63(62-112)41-50-89(81)115)60-92(84)117(94)109-75(46-53-102-106(109)79-28-10-17-37-98(79)121-102)73-30-19-39-100-104(73)77-26-8-15-35-96(77)119-100/h2-61H/i5D,7D,13D,14D,23D,25D,33D,34D,41D,43D,50D,52D,55D,59D
• InChIKey: CSIVEUHHNITXAO-CPRXODFSSA-N
• XLogP: 28.08
• TPSA: 101.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1568.63
LogP ≤ 5	28.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[8,14-bis(2-dibenzofuran-1-yldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-11-(9-phenylcarbazol-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The IUPAC name of 9-[8,14-bis(2-dibenzofuran-1-yldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-11-(9-phenylcarbazol-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile (CID 177067502) is 9-[8,14-bis(2-dibenzofuran-1-yldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-11-(9-phenylcarbazol-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile.

What is the SMILES notation for 9-[8,14-bis(2-dibenzofuran-1-yldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-11-(9-phenylcarbazol-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The canonical SMILES for 9-[8,14-bis(2-dibenzofuran-1-yldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-11-(9-phenylcarbazol-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(C#N)c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3cccc4oc5ccccc5c34)ccc3oc4ccccc4c13)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([N+]#[C-])c([2H])c([2H])c42)cc1N3c1c(-c2cccc3oc4ccccc4c23)ccc2oc3ccccc3c12.

What is the InChIKey of 9-[8,14-bis(2-dibenzofuran-1-yldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-11-(9-phenylcarbazol-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The InChIKey is CSIVEUHHNITXAO-CPRXODFSSA-N. The full InChI is InChI=1S/C110H60BN7O4/c1-113-66-43-52-91-83(59-66)72-25-7-14-34-88(72)116(91)69-45-49-85-93(61-69)118(110-76(47-54-103-107(110)80-29-11-18-38-99(80)122-103)74-31-20-40-101-105(74)78-27-9-16-36-97(78)120-101)95-58-65(64-42-51-90-82(56-64)71-24-6-12-32-86(71)114(90)67-21-3-2-4-22-67)57-94-108(95)111(85)84-48-44-68(115-87-33-13-5-23-70(87)81-55-63(62-112)41-50-89(81)115)60-92(84)117(94)109-75(46-53-102-106(109)79-28-10-17-37-98(79)121-102)73-30-19-39-100-104(73)77-26-8-15-35-96(77)119-100/h2-61H/i5D,7D,13D,14D,23D,25D,33D,34D,41D,43D,50D,52D,55D,59D.

What are the key properties of 9-[8,14-bis(2-dibenzofuran-1-yldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-11-(9-phenylcarbazol-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

9-[8,14-bis(2-dibenzofuran-1-yldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-11-(9-phenylcarbazol-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile has a molecular weight of 1568.63 g/mol, XLogP of 28.08, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8,14-bis(2-dibenzofuran-1-yldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-11-(9-phenylcarbazol-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile is sourced from PubChem (CID 177067502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).