15-tert-butyl-18-(3,5-ditert-butylphenyl)-12,32-diphenyl-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

C89H71B2N3O — CID 171745325

About 15-tert-butyl-18-(3,5-ditert-butylphenyl)-12,32-diphenyl-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

15-tert-butyl-18-(3,5-ditert-butylphenyl)-12,32-diphenyl-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 171745325) has the molecular formula C89H71B2N3O and a molecular weight of 1220.19 g/mol. Its IUPAC name is 15-tert-butyl-18-(3,5-ditert-butylphenyl)-12,32-diphenyl-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: 15-tert-butyl-18-(3,5-ditert-butylphenyl)-12,32-diphenyl-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: 171745325
• Molecular Formula: C89H71B2N3O
• Molecular Weight: 1220.19 g/mol
• Exact Mass: 1219.58
• IUPAC Name: 15-tert-butyl-18-(3,5-ditert-butylphenyl)-12,32-diphenyl-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: CC(C)(C)c1cc(N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(C(C)(C)C)cc2c53)B2c3ccccc3N(c3ccccc3)c3c2c(cc2cc(-c5cccc6c5C5(c7ccccc7-c7ccccc75)c5ccccc5-6)ccc32)O4)cc(C(C)(C)C)c1
• InChI: InChI=1S/C89H71B2N3O/c1-86(2,3)56-47-57(87(4,5)6)49-61(48-56)93-77-53-80-74(52-73(77)90-71-39-22-24-41-75(71)92(59-27-12-10-13-28-59)78-50-58(88(7,8)9)51-79(93)83(78)90)91-72-40-23-25-42-76(72)94(60-29-14-11-15-30-60)85-63-44-43-54(45-55(63)46-81(95-80)84(85)91)62-34-26-35-67-66-33-18-21-38-70(66)89(82(62)67)68-36-19-16-31-64(68)65-32-17-20-37-69(65)89/h10-53H,1-9H3
• InChIKey: SVOAKRHGPRLNNU-UHFFFAOYSA-N
• XLogP: 19.23
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1220.19
LogP ≤ 5	19.23
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 15-tert-butyl-18-(3,5-ditert-butylphenyl)-12,32-diphenyl-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 15-tert-butyl-18-(3,5-ditert-butylphenyl)-12,32-diphenyl-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 171745325) is 15-tert-butyl-18-(3,5-ditert-butylphenyl)-12,32-diphenyl-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 15-tert-butyl-18-(3,5-ditert-butylphenyl)-12,32-diphenyl-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 15-tert-butyl-18-(3,5-ditert-butylphenyl)-12,32-diphenyl-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 CC(C)(C)c1cc(N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(C(C)(C)C)cc2c53)B2c3ccccc3N(c3ccccc3)c3c2c(cc2cc(-c5cccc6c5C5(c7ccccc7-c7ccccc75)c5ccccc5-6)ccc32)O4)cc(C(C)(C)C)c1.

What is the InChIKey of 15-tert-butyl-18-(3,5-ditert-butylphenyl)-12,32-diphenyl-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 SVOAKRHGPRLNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H71B2N3O/c1-86(2,3)56-47-57(87(4,5)6)49-61(48-56)93-77-53-80-74(52-73(77)90-71-39-22-24-41-75(71)92(59-27-12-10-13-28-59)78-50-58(88(7,8)9)51-79(93)83(78)90)91-72-40-23-25-42-76(72)94(60-29-14-11-15-30-60)85-63-44-43-54(45-55(63)46-81(95-80)84(85)91)62-34-26-35-67-66-33-18-21-38-70(66)89(82(62)67)68-36-19-16-31-64(68)65-32-17-20-37-69(65)89/h10-53H,1-9H3.

What are the key properties of 15-tert-butyl-18-(3,5-ditert-butylphenyl)-12,32-diphenyl-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?

15-tert-butyl-18-(3,5-ditert-butylphenyl)-12,32-diphenyl-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 1220.19 g/mol, XLogP of 19.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-18-(3,5-ditert-butylphenyl)-12,32-diphenyl-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 171745325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).