8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuterio-9H-fluoren-9-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-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

C131H96BN3 — CID 172518568

About 8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuterio-9H-fluoren-9-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuterio-9H-fluoren-9-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-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 172518568) has the molecular formula C131H96BN3 and a molecular weight of 1739.14 g/mol. Its IUPAC name is 8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuterio-9H-fluoren-9-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuterio-9H-fluoren-9-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-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: 172518568
• Molecular Formula: C131H96BN3
• Molecular Weight: 1739.14 g/mol
• Exact Mass: 1737.87
• IUPAC Name: 8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuterio-9H-fluoren-9-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-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])c2c(c1[2H])-c1c([2H])c([2H])c([2H])c([2H])c1C2c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3N4c3ccccc3)cc3c1B2c1ccc(C2c4c([2H])c([2H])c([2H])c([2H])c4-c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2cccc(-c3ccccc3)c2)cc(C(C)(C)C)cc1-c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C131H96BN3/c1-129(2,3)95-79-108(85-42-16-9-17-43-85)127(109(80-95)86-44-18-10-19-45-86)134-120-75-92(124-104-58-26-22-52-98(104)99-53-23-27-59-105(99)124)66-69-116(120)132-117-70-67-93(125-106-60-28-24-54-100(106)101-55-25-29-61-107(101)125)76-121(117)135(128-110(90-48-36-46-87(72-90)83-38-12-7-13-39-83)81-96(130(4,5)6)82-111(128)91-49-37-47-88(73-91)84-40-14-8-15-41-84)123-78-94(77-122(134)126(123)132)89-68-71-119-115(74-89)131(112-62-32-30-56-102(112)103-57-31-33-63-113(103)131)114-64-34-35-65-118(114)133(119)97-50-20-11-21-51-97/h7-82,124-125H,1-6H3/i22D,23D,24D,25D,26D,27D,28D,29D,52D,53D,54D,55D,58D,59D,60D,61D
• InChIKey: BDYQFVSCJADQII-SFKKLRJTSA-N
• XLogP: 32.50
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1739.14
LogP ≤ 5	32.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuterio-9H-fluoren-9-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuterio-9H-fluoren-9-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-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 172518568) is 8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuterio-9H-fluoren-9-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuterio-9H-fluoren-9-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuterio-9H-fluoren-9-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-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])c2c(c1[2H])-c1c([2H])c([2H])c([2H])c([2H])c1C2c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3N4c3ccccc3)cc3c1B2c1ccc(C2c4c([2H])c([2H])c([2H])c([2H])c4-c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2cccc(-c3ccccc3)c2)cc(C(C)(C)C)cc1-c1cccc(-c2ccccc2)c1.

What is the InChIKey of 8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuterio-9H-fluoren-9-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-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 BDYQFVSCJADQII-SFKKLRJTSA-N. The full InChI is InChI=1S/C131H96BN3/c1-129(2,3)95-79-108(85-42-16-9-17-43-85)127(109(80-95)86-44-18-10-19-45-86)134-120-75-92(124-104-58-26-22-52-98(104)99-53-23-27-59-105(99)124)66-69-116(120)132-117-70-67-93(125-106-60-28-24-54-100(106)101-55-25-29-61-107(101)125)76-121(117)135(128-110(90-48-36-46-87(72-90)83-38-12-7-13-39-83)81-96(130(4,5)6)82-111(128)91-49-37-47-88(73-91)84-40-14-8-15-41-84)123-78-94(77-122(134)126(123)132)89-68-71-119-115(74-89)131(112-62-32-30-56-102(112)103-57-31-33-63-113(103)131)114-64-34-35-65-118(114)133(119)97-50-20-11-21-51-97/h7-82,124-125H,1-6H3/i22D,23D,24D,25D,26D,27D,28D,29D,52D,53D,54D,55D,58D,59D,60D,61D.

What are the key properties of 8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuterio-9H-fluoren-9-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuterio-9H-fluoren-9-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-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 1739.14 g/mol, XLogP of 32.50, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuterio-9H-fluoren-9-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-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 172518568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).