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

C110H100BN3 — CID 171730473

About 11-tert-butyl-8,14-bis[4-tert-butyl-2-[3-(3-tert-butylphenyl)phenyl]-6-phenylphenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2-phenylphenyl)-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

11-tert-butyl-8,14-bis[4-tert-butyl-2-[3-(3-tert-butylphenyl)phenyl]-6-phenylphenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2-phenylphenyl)-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 171730473) has the molecular formula C110H100BN3 and a molecular weight of 1482.89 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[4-tert-butyl-2-[3-(3-tert-butylphenyl)phenyl]-6-phenylphenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2-phenylphenyl)-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: 11-tert-butyl-8,14-bis[4-tert-butyl-2-[3-(3-tert-butylphenyl)phenyl]-6-phenylphenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2-phenylphenyl)-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: 171730473
• Molecular Formula: C110H100BN3
• Molecular Weight: 1482.89 g/mol
• Exact Mass: 1481.85
• IUPAC Name: 11-tert-butyl-8,14-bis[4-tert-butyl-2-[3-(3-tert-butylphenyl)phenyl]-6-phenylphenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2-phenylphenyl)-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])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1cccc(-c3cccc(C(C)(C)C)c3)c1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-c2ccccc2-c2ccccc2)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cccc(-c2cccc(C(C)(C)C)c2)c1
• InChI: InChI=1S/C110H100BN3/c1-106(2,3)81-47-33-43-76(61-81)74-41-31-45-78(59-74)93-66-83(108(7,8)9)64-91(72-37-21-17-22-38-72)104(93)113-99-63-80(88-50-26-25-49-87(88)71-35-19-16-20-36-71)55-57-95(99)111-96-58-56-86(112-97-53-29-27-51-89(97)90-52-28-30-54-98(90)112)70-100(96)114(102-69-85(110(13,14)15)68-101(113)103(102)111)105-92(73-39-23-18-24-40-73)65-84(109(10,11)12)67-94(105)79-46-32-42-75(60-79)77-44-34-48-82(62-77)107(4,5)6/h16-70H,1-15H3/i27D,28D,29D,30D,51D,52D,53D,54D
• InChIKey: UNXRWVGNHUYIHJ-MULSMZMBSA-N
• XLogP: 28.69
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1482.89
LogP ≤ 5	28.69
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[4-tert-butyl-2-[3-(3-tert-butylphenyl)phenyl]-6-phenylphenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2-phenylphenyl)-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 11-tert-butyl-8,14-bis[4-tert-butyl-2-[3-(3-tert-butylphenyl)phenyl]-6-phenylphenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2-phenylphenyl)-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 171730473) is 11-tert-butyl-8,14-bis[4-tert-butyl-2-[3-(3-tert-butylphenyl)phenyl]-6-phenylphenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2-phenylphenyl)-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 11-tert-butyl-8,14-bis[4-tert-butyl-2-[3-(3-tert-butylphenyl)phenyl]-6-phenylphenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2-phenylphenyl)-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 11-tert-butyl-8,14-bis[4-tert-butyl-2-[3-(3-tert-butylphenyl)phenyl]-6-phenylphenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2-phenylphenyl)-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])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1cccc(-c3cccc(C(C)(C)C)c3)c1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-c2ccccc2-c2ccccc2)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cccc(-c2cccc(C(C)(C)C)c2)c1.

What is the InChIKey of 11-tert-butyl-8,14-bis[4-tert-butyl-2-[3-(3-tert-butylphenyl)phenyl]-6-phenylphenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2-phenylphenyl)-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 UNXRWVGNHUYIHJ-MULSMZMBSA-N. The full InChI is InChI=1S/C110H100BN3/c1-106(2,3)81-47-33-43-76(61-81)74-41-31-45-78(59-74)93-66-83(108(7,8)9)64-91(72-37-21-17-22-38-72)104(93)113-99-63-80(88-50-26-25-49-87(88)71-35-19-16-20-36-71)55-57-95(99)111-96-58-56-86(112-97-53-29-27-51-89(97)90-52-28-30-54-98(90)112)70-100(96)114(102-69-85(110(13,14)15)68-101(113)103(102)111)105-92(73-39-23-18-24-40-73)65-84(109(10,11)12)67-94(105)79-46-32-42-75(60-79)77-44-34-48-82(62-77)107(4,5)6/h16-70H,1-15H3/i27D,28D,29D,30D,51D,52D,53D,54D.

What are the key properties of 11-tert-butyl-8,14-bis[4-tert-butyl-2-[3-(3-tert-butylphenyl)phenyl]-6-phenylphenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2-phenylphenyl)-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?

11-tert-butyl-8,14-bis[4-tert-butyl-2-[3-(3-tert-butylphenyl)phenyl]-6-phenylphenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2-phenylphenyl)-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 1482.89 g/mol, XLogP of 28.69, 11 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[4-tert-butyl-2-[3-(3-tert-butylphenyl)phenyl]-6-phenylphenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2-phenylphenyl)-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 171730473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).