32-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene

C113H86B2N4O — CID 171745381

About 32-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene

32-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene (PubChem CID 171745381) has the molecular formula C113H86B2N4O and a molecular weight of 1545.63 g/mol. Its IUPAC name is 32-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene.

Molecular Properties

• Compound Name: 32-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene
• PubChem CID: 171745381
• Molecular Formula: C113H86B2N4O
• Molecular Weight: 1545.63 g/mol
• Exact Mass: 1544.75
• IUPAC Name: 32-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c2c1c(cc1cc(-c3cccc5c3C3(c6ccccc6-c6ccccc63)c3ccccc3-5)ccc21)O4
• InChI: InChI=1S/C113H86B2N4O/c1-110(2,3)73-60-74(111(4,5)6)62-77(61-73)118-100-68-103-95(67-94(100)114-92-50-27-31-54-98(92)116(76-38-17-12-18-39-76)101-65-78(66-102(118)106(101)114)117-96-52-29-22-43-84(96)85-44-23-30-53-97(85)117)115-93-51-28-32-55-99(93)119(108-87(69-34-13-10-14-35-69)63-75(112(7,8)9)64-88(108)70-36-15-11-16-37-70)109-80-57-56-71(58-72(80)59-104(120-103)107(109)115)79-45-33-46-86-83-42-21-26-49-91(83)113(105(79)86)89-47-24-19-40-81(89)82-41-20-25-48-90(82)113/h10-68H,1-9H3/i22D,23D,29D,30D,43D,44D,52D,53D
• InChIKey: JOUIKSGREJRKSO-WCJQSVJDSA-N
• XLogP: 25.66
• TPSA: 23.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1545.63
LogP ≤ 5	25.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 32-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene?

The IUPAC name of 32-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene (CID 171745381) is 32-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene.

What is the SMILES notation for 32-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene?

The canonical SMILES for 32-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c2c1c(cc1cc(-c3cccc5c3C3(c6ccccc6-c6ccccc63)c3ccccc3-5)ccc21)O4.

What is the InChIKey of 32-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene?

The InChIKey is JOUIKSGREJRKSO-WCJQSVJDSA-N. The full InChI is InChI=1S/C113H86B2N4O/c1-110(2,3)73-60-74(111(4,5)6)62-77(61-73)118-100-68-103-95(67-94(100)114-92-50-27-31-54-98(92)116(76-38-17-12-18-39-76)101-65-78(66-102(118)106(101)114)117-96-52-29-22-43-84(96)85-44-23-30-53-97(85)117)115-93-51-28-32-55-99(93)119(108-87(69-34-13-10-14-35-69)63-75(112(7,8)9)64-88(108)70-36-15-11-16-37-70)109-80-57-56-71(58-72(80)59-104(120-103)107(109)115)79-45-33-46-86-83-42-21-26-49-91(83)113(105(79)86)89-47-24-19-40-81(89)82-41-20-25-48-90(82)113/h10-68H,1-9H3/i22D,23D,29D,30D,43D,44D,52D,53D.

What are the key properties of 32-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene?

32-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene has a molecular weight of 1545.63 g/mol, XLogP of 25.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 32-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene is sourced from PubChem (CID 171745381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).