11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3,4,6,16,18,19-hexadeuterio-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

C106H107BN4 — CID 171721447

About 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3,4,6,16,18,19-hexadeuterio-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[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3,4,6,16,18,19-hexadeuterio-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 171721447) has the molecular formula C106H107BN4 and a molecular weight of 1470.00 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3,4,6,16,18,19-hexadeuterio-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[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3,4,6,16,18,19-hexadeuterio-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: 171721447
• Molecular Formula: C106H107BN4
• Molecular Weight: 1470.00 g/mol
• Exact Mass: 1469.00
• IUPAC Name: 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3,4,6,16,18,19-hexadeuterio-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(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(C(C)(C)C)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C106H107BN4/c1-100(2,3)70-52-68(53-71(56-70)101(4,5)6)85-60-74(104(13,14)15)58-83(66-36-24-22-25-37-66)98(85)110-93-64-77(108-89-44-32-28-40-79(89)80-41-29-33-45-90(80)108)48-50-87(93)107-88-51-49-78(109-91-46-34-30-42-81(91)82-43-31-35-47-92(82)109)65-94(88)111(96-63-76(106(19,20)21)62-95(110)97(96)107)99-84(67-38-26-23-27-39-67)59-75(105(16,17)18)61-86(99)69-54-72(102(7,8)9)57-73(55-69)103(10,11)12/h22-65H,1-21H3/i28D,29D,30D,31D,32D,33D,34D,35D,40D,41D,42D,43D,44D,45D,46D,47D,48D,49D,50D,51D,64D,65D
• InChIKey: JEZSUPRCAMYQHC-VXUXVAAVSA-N
• XLogP: 27.71
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1470.00
LogP ≤ 5	27.71
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[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3,4,6,16,18,19-hexadeuterio-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[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3,4,6,16,18,19-hexadeuterio-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 171721447) is 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3,4,6,16,18,19-hexadeuterio-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[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3,4,6,16,18,19-hexadeuterio-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[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3,4,6,16,18,19-hexadeuterio-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(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(C(C)(C)C)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3,4,6,16,18,19-hexadeuterio-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 JEZSUPRCAMYQHC-VXUXVAAVSA-N. The full InChI is InChI=1S/C106H107BN4/c1-100(2,3)70-52-68(53-71(56-70)101(4,5)6)85-60-74(104(13,14)15)58-83(66-36-24-22-25-37-66)98(85)110-93-64-77(108-89-44-32-28-40-79(89)80-41-29-33-45-90(80)108)48-50-87(93)107-88-51-49-78(109-91-46-34-30-42-81(91)82-43-31-35-47-92(82)109)65-94(88)111(96-63-76(106(19,20)21)62-95(110)97(96)107)99-84(67-38-26-23-27-39-67)59-75(105(16,17)18)61-86(99)69-54-72(102(7,8)9)57-73(55-69)103(10,11)12/h22-65H,1-21H3/i28D,29D,30D,31D,32D,33D,34D,35D,40D,41D,42D,43D,44D,45D,46D,47D,48D,49D,50D,51D,64D,65D.

What are the key properties of 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3,4,6,16,18,19-hexadeuterio-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[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3,4,6,16,18,19-hexadeuterio-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 1470.00 g/mol, XLogP of 27.71, 8 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[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3,4,6,16,18,19-hexadeuterio-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 171721447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).