5-[2,6-bis(trideuteriomethyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)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

C94H84BN3 — CID 171611478

About 5-[2,6-bis(trideuteriomethyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)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

5-[2,6-bis(trideuteriomethyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)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 171611478) has the molecular formula C94H84BN3 and a molecular weight of 1272.58 g/mol. Its IUPAC name is 5-[2,6-bis(trideuteriomethyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)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: 5-[2,6-bis(trideuteriomethyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)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: 171611478
• Molecular Formula: C94H84BN3
• Molecular Weight: 1272.58 g/mol
• Exact Mass: 1271.71
• IUPAC Name: 5-[2,6-bis(trideuteriomethyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)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]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-c3ccc(C(C)C)cc3C(C)C)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1N3c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C94H84BN3/c1-59(2)67-42-47-73(78(52-67)60(3)4)69-54-87-90-88(55-69)98(92-76(65-34-21-15-22-35-65)40-27-41-77(92)66-36-23-16-24-37-66)86-58-72(96-83-50-44-70(93(7,8)9)56-79(83)80-57-71(94(10,11)12)45-51-84(80)96)46-49-82(86)95(90)81-48-43-68(89-61(5)28-25-29-62(89)6)53-85(81)97(87)91-74(63-30-17-13-18-31-63)38-26-39-75(91)64-32-19-14-20-33-64/h13-60H,1-12H3/i5D3,6D3
• InChIKey: IZMKKSVPFMZISI-SCPKHUGHSA-N
• XLogP: 24.33
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1272.58
LogP ≤ 5	24.33
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 5-[2,6-bis(trideuteriomethyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)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 5-[2,6-bis(trideuteriomethyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)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 171611478) is 5-[2,6-bis(trideuteriomethyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)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 5-[2,6-bis(trideuteriomethyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)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 5-[2,6-bis(trideuteriomethyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)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]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-c3ccc(C(C)C)cc3C(C)C)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1N3c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 5-[2,6-bis(trideuteriomethyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)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 IZMKKSVPFMZISI-SCPKHUGHSA-N. The full InChI is InChI=1S/C94H84BN3/c1-59(2)67-42-47-73(78(52-67)60(3)4)69-54-87-90-88(55-69)98(92-76(65-34-21-15-22-35-65)40-27-41-77(92)66-36-23-16-24-37-66)86-58-72(96-83-50-44-70(93(7,8)9)56-79(83)80-57-71(94(10,11)12)45-51-84(80)96)46-49-82(86)95(90)81-48-43-68(89-61(5)28-25-29-62(89)6)53-85(81)97(87)91-74(63-30-17-13-18-31-63)38-26-39-75(91)64-32-19-14-20-33-64/h13-60H,1-12H3/i5D3,6D3.

What are the key properties of 5-[2,6-bis(trideuteriomethyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)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?

5-[2,6-bis(trideuteriomethyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)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 1272.58 g/mol, XLogP of 24.33, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,6-bis(trideuteriomethyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)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 171611478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).