8,14-bis(3,5-diphenyl-4-pyridinyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-5,17-bis(3-phenylcarbazol-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

C94H61BN6 — CID 169024838

About 8,14-bis(3,5-diphenyl-4-pyridinyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-5,17-bis(3-phenylcarbazol-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

8,14-bis(3,5-diphenyl-4-pyridinyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-5,17-bis(3-phenylcarbazol-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 169024838) has the molecular formula C94H61BN6 and a molecular weight of 1290.41 g/mol. Its IUPAC name is 8,14-bis(3,5-diphenyl-4-pyridinyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-5,17-bis(3-phenylcarbazol-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: 8,14-bis(3,5-diphenyl-4-pyridinyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-5,17-bis(3-phenylcarbazol-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: 169024838
• Molecular Formula: C94H61BN6
• Molecular Weight: 1290.41 g/mol
• Exact Mass: 1289.54
• IUPAC Name: 8,14-bis(3,5-diphenyl-4-pyridinyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-5,17-bis(3-phenylcarbazol-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([2H])c(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cncc2-c2ccccc2)c2cc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)ccc2B4c2ccc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)cc2N3c2c(-c3ccccc3)cncc2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C94H61BN6/c1-8-26-62(27-9-1)69-44-50-86-76(52-69)74-40-22-24-42-84(74)98(86)72-46-48-82-88(56-72)100(93-78(65-32-14-4-15-33-65)58-96-59-79(93)66-34-16-5-17-35-66)90-54-71(64-30-12-3-13-31-64)55-91-92(90)95(82)83-49-47-73(99-85-43-25-23-41-75(85)77-53-70(45-51-87(77)99)63-28-10-2-11-29-63)57-89(83)101(91)94-80(67-36-18-6-19-37-67)60-97-61-81(94)68-38-20-7-21-39-68/h1-61H/i3D,12D,13D,30D,31D
• InChIKey: VDPHQFAPAJFXRY-KVPHVODGSA-N
• XLogP: 22.42
• TPSA: 42.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1290.41
LogP ≤ 5	22.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(3,5-diphenyl-4-pyridinyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-5,17-bis(3-phenylcarbazol-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 8,14-bis(3,5-diphenyl-4-pyridinyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-5,17-bis(3-phenylcarbazol-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 169024838) is 8,14-bis(3,5-diphenyl-4-pyridinyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-5,17-bis(3-phenylcarbazol-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 8,14-bis(3,5-diphenyl-4-pyridinyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-5,17-bis(3-phenylcarbazol-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 8,14-bis(3,5-diphenyl-4-pyridinyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-5,17-bis(3-phenylcarbazol-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([2H])c(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cncc2-c2ccccc2)c2cc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)ccc2B4c2ccc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)cc2N3c2c(-c3ccccc3)cncc2-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 8,14-bis(3,5-diphenyl-4-pyridinyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-5,17-bis(3-phenylcarbazol-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 VDPHQFAPAJFXRY-KVPHVODGSA-N. The full InChI is InChI=1S/C94H61BN6/c1-8-26-62(27-9-1)69-44-50-86-76(52-69)74-40-22-24-42-84(74)98(86)72-46-48-82-88(56-72)100(93-78(65-32-14-4-15-33-65)58-96-59-79(93)66-34-16-5-17-35-66)90-54-71(64-30-12-3-13-31-64)55-91-92(90)95(82)83-49-47-73(99-85-43-25-23-41-75(85)77-53-70(45-51-87(77)99)63-28-10-2-11-29-63)57-89(83)101(91)94-80(67-36-18-6-19-37-67)60-97-61-81(94)68-38-20-7-21-39-68/h1-61H/i3D,12D,13D,30D,31D.

What are the key properties of 8,14-bis(3,5-diphenyl-4-pyridinyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-5,17-bis(3-phenylcarbazol-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?

8,14-bis(3,5-diphenyl-4-pyridinyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-5,17-bis(3-phenylcarbazol-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 1290.41 g/mol, XLogP of 22.42, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(3,5-diphenyl-4-pyridinyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-5,17-bis(3-phenylcarbazol-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 169024838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).