8-(4-tert-butyl-2,6-diphenylphenyl)-14-[2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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

C95H78BN5 — CID 171443914

About 8-(4-tert-butyl-2,6-diphenylphenyl)-14-[2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-(4-tert-butyl-2,6-diphenylphenyl)-14-[2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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 171443914) has the molecular formula C95H78BN5 and a molecular weight of 1321.64 g/mol. Its IUPAC name is 8-(4-tert-butyl-2,6-diphenylphenyl)-14-[2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-(4-tert-butyl-2,6-diphenylphenyl)-14-[2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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: 171443914
• Molecular Formula: C95H78BN5
• Molecular Weight: 1321.64 g/mol
• Exact Mass: 1320.77
• IUPAC Name: 8-(4-tert-butyl-2,6-diphenylphenyl)-14-[2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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(-c2ccc3c(c2)N(c2c(-c4ccccc4)cccc2-c2ccc(C(C)(C)C)nc2C(C)(C)C)c2cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)cc4c2B3c2ccc(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C95H78BN5/c1-93(2,3)66-56-76(63-35-18-12-19-36-63)91(77(57-66)64-37-20-13-21-38-64)101-85-58-67(98-80-45-26-22-39-70(80)71-40-23-27-46-81(71)98)50-53-79(85)96-78-52-49-65(61-31-14-10-15-32-61)55-84(78)100(86-59-68(60-87(101)89(86)96)99-82-47-28-24-41-72(82)73-42-25-29-48-83(73)99)90-69(62-33-16-11-17-34-62)43-30-44-74(90)75-51-54-88(94(4,5)6)97-92(75)95(7,8)9/h10-60H,1-9H3/i10D,14D,15D,22D,23D,24D,25D,26D,27D,28D,29D,31D,32D,39D,40D,41D,42D,45D,46D,47D,48D
• InChIKey: TZXNZQSBNYMXLE-UVFJIDDHSA-N
• XLogP: 23.59
• TPSA: 29.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1321.64
LogP ≤ 5	23.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butyl-2,6-diphenylphenyl)-14-[2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-(4-tert-butyl-2,6-diphenylphenyl)-14-[2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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 171443914) is 8-(4-tert-butyl-2,6-diphenylphenyl)-14-[2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-(4-tert-butyl-2,6-diphenylphenyl)-14-[2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-(4-tert-butyl-2,6-diphenylphenyl)-14-[2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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(-c2ccc3c(c2)N(c2c(-c4ccccc4)cccc2-c2ccc(C(C)(C)C)nc2C(C)(C)C)c2cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)cc4c2B3c2ccc(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 8-(4-tert-butyl-2,6-diphenylphenyl)-14-[2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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 TZXNZQSBNYMXLE-UVFJIDDHSA-N. The full InChI is InChI=1S/C95H78BN5/c1-93(2,3)66-56-76(63-35-18-12-19-36-63)91(77(57-66)64-37-20-13-21-38-64)101-85-58-67(98-80-45-26-22-39-70(80)71-40-23-27-46-81(71)98)50-53-79(85)96-78-52-49-65(61-31-14-10-15-32-61)55-84(78)100(86-59-68(60-87(101)89(86)96)99-82-47-28-24-41-72(82)73-42-25-29-48-83(73)99)90-69(62-33-16-11-17-34-62)43-30-44-74(90)75-51-54-88(94(4,5)6)97-92(75)95(7,8)9/h10-60H,1-9H3/i10D,14D,15D,22D,23D,24D,25D,26D,27D,28D,29D,31D,32D,39D,40D,41D,42D,45D,46D,47D,48D.

What are the key properties of 8-(4-tert-butyl-2,6-diphenylphenyl)-14-[2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-(4-tert-butyl-2,6-diphenylphenyl)-14-[2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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 1321.64 g/mol, XLogP of 23.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butyl-2,6-diphenylphenyl)-14-[2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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 171443914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).