11-tert-butyl-8,14-bis[2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylphenyl]-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

C110H99BN4 — CID 171730486

About 11-tert-butyl-8,14-bis[2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylphenyl]-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

11-tert-butyl-8,14-bis[2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylphenyl]-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 171730486) has the molecular formula C110H99BN4 and a molecular weight of 1503.94 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylphenyl]-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: 11-tert-butyl-8,14-bis[2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylphenyl]-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: 171730486
• Molecular Formula: C110H99BN4
• Molecular Weight: 1503.94 g/mol
• Exact Mass: 1502.90
• IUPAC Name: 11-tert-butyl-8,14-bis[2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylphenyl]-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([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2ccccc2)cccc1-c1cccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
• InChI: InChI=1S/C110H99BN4/c1-106(2,3)78-60-76(61-79(64-78)107(4,5)6)72-38-30-40-74(58-72)87-48-32-46-85(70-34-18-16-19-35-70)104(87)114-99-68-83(112-95-50-26-22-42-89(95)90-43-23-27-51-96(90)112)54-56-93(99)111-94-57-55-84(113-97-52-28-24-44-91(97)92-45-25-29-53-98(92)113)69-100(94)115(102-67-82(110(13,14)15)66-101(114)103(102)111)105-86(71-36-20-17-21-37-71)47-33-49-88(105)75-41-31-39-73(59-75)77-62-80(108(7,8)9)65-81(63-77)109(10,11)12/h16-69H,1-15H3/i22D,23D,24D,25D,26D,27D,28D,29D,42D,43D,44D,45D,50D,51D,52D,53D
• InChIKey: BTPGHJYONUTPLN-ARHRILPRSA-N
• XLogP: 28.45
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1503.94
LogP ≤ 5	28.45
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 11-tert-butyl-8,14-bis[2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylphenyl]-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 11-tert-butyl-8,14-bis[2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylphenyl]-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 171730486) is 11-tert-butyl-8,14-bis[2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylphenyl]-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 11-tert-butyl-8,14-bis[2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylphenyl]-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 11-tert-butyl-8,14-bis[2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylphenyl]-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([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2ccccc2)cccc1-c1cccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.

What is the InChIKey of 11-tert-butyl-8,14-bis[2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylphenyl]-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 BTPGHJYONUTPLN-ARHRILPRSA-N. The full InChI is InChI=1S/C110H99BN4/c1-106(2,3)78-60-76(61-79(64-78)107(4,5)6)72-38-30-40-74(58-72)87-48-32-46-85(70-34-18-16-19-35-70)104(87)114-99-68-83(112-95-50-26-22-42-89(95)90-43-23-27-51-96(90)112)54-56-93(99)111-94-57-55-84(113-97-52-28-24-44-91(97)92-45-25-29-53-98(92)113)69-100(94)115(102-67-82(110(13,14)15)66-101(114)103(102)111)105-86(71-36-20-17-21-37-71)47-33-49-88(105)75-41-31-39-73(59-75)77-62-80(108(7,8)9)65-81(63-77)109(10,11)12/h16-69H,1-15H3/i22D,23D,24D,25D,26D,27D,28D,29D,42D,43D,44D,45D,50D,51D,52D,53D.

What are the key properties of 11-tert-butyl-8,14-bis[2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylphenyl]-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?

11-tert-butyl-8,14-bis[2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylphenyl]-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 1503.94 g/mol, XLogP of 28.45, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis[2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylphenyl]-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 171730486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).