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

C110H80BN3 — CID 176650353

About 11-tert-butyl-8-[4-tert-butyl-2-phenanthren-2-yl-6-(3-phenylphenyl)phenyl]-14-[2,6-di(phenanthren-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-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-[4-tert-butyl-2-phenanthren-2-yl-6-(3-phenylphenyl)phenyl]-14-[2,6-di(phenanthren-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-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 176650353) has the molecular formula C110H80BN3 and a molecular weight of 1462.73 g/mol. Its IUPAC name is 11-tert-butyl-8-[4-tert-butyl-2-phenanthren-2-yl-6-(3-phenylphenyl)phenyl]-14-[2,6-di(phenanthren-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-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-[4-tert-butyl-2-phenanthren-2-yl-6-(3-phenylphenyl)phenyl]-14-[2,6-di(phenanthren-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-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: 176650353
• Molecular Formula: C110H80BN3
• Molecular Weight: 1462.73 g/mol
• Exact Mass: 1461.69
• IUPAC Name: 11-tert-butyl-8-[4-tert-butyl-2-phenanthren-2-yl-6-(3-phenylphenyl)phenyl]-14-[2,6-di(phenanthren-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-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(-c3ccc4c(ccc5ccccc54)c3)cccc1-c1ccc3c(ccc4ccccc43)c1)c1cc(C(C)(C)C)cc3c1B2c1cc(-c2ccccc2)ccc1N3c1c(-c2cccc(-c3ccccc3)c2)cc(C(C)(C)C)cc1-c1ccc2c(ccc3ccccc32)c1
• InChI: InChI=1S/C110H80BN3/c1-109(2,3)83-64-96(76-33-23-32-74(59-76)69-25-9-7-10-26-69)108(97(65-83)82-51-56-91-79(62-82)48-45-73-31-15-18-36-88(73)91)113-102-58-52-75(70-27-11-8-12-28-70)63-99(102)111-98-57-53-85(112-100-41-21-19-37-94(100)95-38-20-22-42-101(95)112)68-103(98)114(105-67-84(110(4,5)6)66-104(113)106(105)111)107-92(80-49-54-89-77(60-80)46-43-71-29-13-16-34-86(71)89)39-24-40-93(107)81-50-55-90-78(61-81)47-44-72-30-14-17-35-87(72)90/h7-68H,1-6H3/i19D,20D,21D,22D,37D,38D,41D,42D
• InChIKey: AUKVCELZPRGZEA-DCJFABRXSA-N
• XLogP: 28.38
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1462.73
LogP ≤ 5	28.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8-[4-tert-butyl-2-phenanthren-2-yl-6-(3-phenylphenyl)phenyl]-14-[2,6-di(phenanthren-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-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-[4-tert-butyl-2-phenanthren-2-yl-6-(3-phenylphenyl)phenyl]-14-[2,6-di(phenanthren-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-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 176650353) is 11-tert-butyl-8-[4-tert-butyl-2-phenanthren-2-yl-6-(3-phenylphenyl)phenyl]-14-[2,6-di(phenanthren-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-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-[4-tert-butyl-2-phenanthren-2-yl-6-(3-phenylphenyl)phenyl]-14-[2,6-di(phenanthren-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-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-[4-tert-butyl-2-phenanthren-2-yl-6-(3-phenylphenyl)phenyl]-14-[2,6-di(phenanthren-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-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(-c3ccc4c(ccc5ccccc54)c3)cccc1-c1ccc3c(ccc4ccccc43)c1)c1cc(C(C)(C)C)cc3c1B2c1cc(-c2ccccc2)ccc1N3c1c(-c2cccc(-c3ccccc3)c2)cc(C(C)(C)C)cc1-c1ccc2c(ccc3ccccc32)c1.

What is the InChIKey of 11-tert-butyl-8-[4-tert-butyl-2-phenanthren-2-yl-6-(3-phenylphenyl)phenyl]-14-[2,6-di(phenanthren-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-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 AUKVCELZPRGZEA-DCJFABRXSA-N. The full InChI is InChI=1S/C110H80BN3/c1-109(2,3)83-64-96(76-33-23-32-74(59-76)69-25-9-7-10-26-69)108(97(65-83)82-51-56-91-79(62-82)48-45-73-31-15-18-36-88(73)91)113-102-58-52-75(70-27-11-8-12-28-70)63-99(102)111-98-57-53-85(112-100-41-21-19-37-94(100)95-38-20-22-42-101(95)112)68-103(98)114(105-67-84(110(4,5)6)66-104(113)106(105)111)107-92(80-49-54-89-77(60-80)46-43-71-29-13-16-34-86(71)89)39-24-40-93(107)81-50-55-90-78(61-81)47-44-72-30-14-17-35-87(72)90/h7-68H,1-6H3/i19D,20D,21D,22D,37D,38D,41D,42D.

What are the key properties of 11-tert-butyl-8-[4-tert-butyl-2-phenanthren-2-yl-6-(3-phenylphenyl)phenyl]-14-[2,6-di(phenanthren-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-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-[4-tert-butyl-2-phenanthren-2-yl-6-(3-phenylphenyl)phenyl]-14-[2,6-di(phenanthren-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-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 1462.73 g/mol, XLogP of 28.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8-[4-tert-butyl-2-phenanthren-2-yl-6-(3-phenylphenyl)phenyl]-14-[2,6-di(phenanthren-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-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 176650353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).