11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-4-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene

C104H96BN3 — CID 171730475

About 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-4-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene

11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-4-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene (PubChem CID 171730475) has the molecular formula C104H96BN3 and a molecular weight of 1406.79 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-4-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-4-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene
• PubChem CID: 171730475
• Molecular Formula: C104H96BN3
• Molecular Weight: 1406.79 g/mol
• Exact Mass: 1405.82
• IUPAC Name: 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-4-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3cccc(-c4ccccc4)c3)cccc1-c1cccc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc3c1B2c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1N3c1c(-c2cccc(-c3ccccc3)c2)cccc1-c1cccc(C(C)(C)C)c1
• InChI: InChI=1S/C104H96BN3/c1-100(2,3)77-42-28-40-74(58-77)85-48-30-46-83(72-38-26-36-69(56-72)67-32-18-16-19-33-67)98(85)107-93-55-52-71(76-60-79(102(7,8)9)63-80(61-76)103(10,11)12)62-90(93)105-89-54-53-82(106-91-50-24-22-44-87(91)88-45-23-25-51-92(88)106)66-94(89)108(96-65-81(104(13,14)15)64-95(107)97(96)105)99-84(73-39-27-37-70(57-73)68-34-20-17-21-35-68)47-31-49-86(99)75-41-29-43-78(59-75)101(4,5)6/h16-66H,1-15H3/i22D,23D,24D,25D,44D,45D,50D,51D
• InChIKey: BVYVBPMDIBGNPH-IZTIVCNKSA-N
• XLogP: 27.02
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1406.79
LogP ≤ 5	27.02
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 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-4-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-4-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene (CID 171730475) is 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-4-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-4-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-4-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3cccc(-c4ccccc4)c3)cccc1-c1cccc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc3c1B2c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1N3c1c(-c2cccc(-c3ccccc3)c2)cccc1-c1cccc(C(C)(C)C)c1.

What is the InChIKey of 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-4-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene?

The InChIKey is BVYVBPMDIBGNPH-IZTIVCNKSA-N. The full InChI is InChI=1S/C104H96BN3/c1-100(2,3)77-42-28-40-74(58-77)85-48-30-46-83(72-38-26-36-69(56-72)67-32-18-16-19-33-67)98(85)107-93-55-52-71(76-60-79(102(7,8)9)63-80(61-76)103(10,11)12)62-90(93)105-89-54-53-82(106-91-50-24-22-44-87(91)88-45-23-25-51-92(88)106)66-94(89)108(96-65-81(104(13,14)15)64-95(107)97(96)105)99-84(73-39-27-37-70(57-73)68-34-20-17-21-35-68)47-31-49-86(99)75-41-29-43-78(59-75)101(4,5)6/h16-66H,1-15H3/i22D,23D,24D,25D,44D,45D,50D,51D.

What are the key properties of 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-4-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene?

11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-4-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene has a molecular weight of 1406.79 g/mol, XLogP of 27.02, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-4-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 171730475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).