8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-3,4,6,16,18,19-hexadeuterio-14-(2,6-diphenylphenyl)-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

C94H67BN4 — CID 176831824

About 8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-3,4,6,16,18,19-hexadeuterio-14-(2,6-diphenylphenyl)-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

8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-3,4,6,16,18,19-hexadeuterio-14-(2,6-diphenylphenyl)-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 176831824) has the molecular formula C94H67BN4 and a molecular weight of 1285.54 g/mol. Its IUPAC name is 8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-3,4,6,16,18,19-hexadeuterio-14-(2,6-diphenylphenyl)-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: 8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-3,4,6,16,18,19-hexadeuterio-14-(2,6-diphenylphenyl)-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: 176831824
• Molecular Formula: C94H67BN4
• Molecular Weight: 1285.54 g/mol
• Exact Mass: 1284.68
• IUPAC Name: 8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-3,4,6,16,18,19-hexadeuterio-14-(2,6-diphenylphenyl)-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(C(C)(C)C)cc3N(c3c(-c4cccc(-c5ccccc5)c4)cccc3-c3cccc(-c4ccccc4)c3)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)N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C94H67BN4/c1-94(2,3)70-58-89-91-90(59-70)99(93-75(68-38-24-36-66(56-68)62-28-8-4-9-29-62)46-27-47-76(93)69-39-25-37-67(57-69)63-30-10-5-11-31-63)88-61-72(97-85-50-22-18-42-79(85)80-43-19-23-51-86(80)97)53-55-82(88)95(91)81-54-52-71(96-83-48-20-16-40-77(83)78-41-17-21-49-84(78)96)60-87(81)98(89)92-73(64-32-12-6-13-33-64)44-26-45-74(92)65-34-14-7-15-35-65/h4-61H,1-3H3/i16D,17D,18D,19D,20D,21D,22D,23D,40D,41D,42D,43D,48D,49D,50D,51D,52D,53D,54D,55D,60D,61D
• InChIKey: YISYUFAFFRZHEW-YISXQSLDSA-N
• XLogP: 23.26
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1285.54
LogP ≤ 5	23.26
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 8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-3,4,6,16,18,19-hexadeuterio-14-(2,6-diphenylphenyl)-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 8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-3,4,6,16,18,19-hexadeuterio-14-(2,6-diphenylphenyl)-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 176831824) is 8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-3,4,6,16,18,19-hexadeuterio-14-(2,6-diphenylphenyl)-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 8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-3,4,6,16,18,19-hexadeuterio-14-(2,6-diphenylphenyl)-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 8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-3,4,6,16,18,19-hexadeuterio-14-(2,6-diphenylphenyl)-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(C(C)(C)C)cc3N(c3c(-c4cccc(-c5ccccc5)c4)cccc3-c3cccc(-c4ccccc4)c3)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)N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-3,4,6,16,18,19-hexadeuterio-14-(2,6-diphenylphenyl)-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 YISYUFAFFRZHEW-YISXQSLDSA-N. The full InChI is InChI=1S/C94H67BN4/c1-94(2,3)70-58-89-91-90(59-70)99(93-75(68-38-24-36-66(56-68)62-28-8-4-9-29-62)46-27-47-76(93)69-39-25-37-67(57-69)63-30-10-5-11-31-63)88-61-72(97-85-50-22-18-42-79(85)80-43-19-23-51-86(80)97)53-55-82(88)95(91)81-54-52-71(96-83-48-20-16-40-77(83)78-41-17-21-49-84(78)96)60-87(81)98(89)92-73(64-32-12-6-13-33-64)44-26-45-74(92)65-34-14-7-15-35-65/h4-61H,1-3H3/i16D,17D,18D,19D,20D,21D,22D,23D,40D,41D,42D,43D,48D,49D,50D,51D,52D,53D,54D,55D,60D,61D.

What are the key properties of 8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-3,4,6,16,18,19-hexadeuterio-14-(2,6-diphenylphenyl)-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?

8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-3,4,6,16,18,19-hexadeuterio-14-(2,6-diphenylphenyl)-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 1285.54 g/mol, XLogP of 23.26, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-3,4,6,16,18,19-hexadeuterio-14-(2,6-diphenylphenyl)-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 176831824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).