12-(4-tert-butyl-2,6-diphenylphenyl)-22,28-diphenyl-15,25-bis(9,9'-spirobi[fluorene]-1-yl)-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene

C114H75B2N3O — CID 171745562

About 12-(4-tert-butyl-2,6-diphenylphenyl)-22,28-diphenyl-15,25-bis(9,9'-spirobi[fluorene]-1-yl)-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene

12-(4-tert-butyl-2,6-diphenylphenyl)-22,28-diphenyl-15,25-bis(9,9'-spirobi[fluorene]-1-yl)-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene (PubChem CID 171745562) has the molecular formula C114H75B2N3O and a molecular weight of 1524.50 g/mol. Its IUPAC name is 12-(4-tert-butyl-2,6-diphenylphenyl)-22,28-diphenyl-15,25-bis(9,9'-spirobi[fluorene]-1-yl)-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene.

Molecular Properties

• Compound Name: 12-(4-tert-butyl-2,6-diphenylphenyl)-22,28-diphenyl-15,25-bis(9,9'-spirobi[fluorene]-1-yl)-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
• PubChem CID: 171745562
• Molecular Formula: C114H75B2N3O
• Molecular Weight: 1524.50 g/mol
• Exact Mass: 1523.61
• IUPAC Name: 12-(4-tert-butyl-2,6-diphenylphenyl)-22,28-diphenyl-15,25-bis(9,9'-spirobi[fluorene]-1-yl)-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c(N2c3ccccc3B3c4cc5c(cc4Oc4cc(-c6cccc7c6C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc2c43)N(c2ccccc2)c2cc(-c3cccc4c3C3(c6ccccc6-c6ccccc63)c3ccccc3-4)cc3c2B5c2ccccc2N3c2ccccc2)c(-c2ccccc2)c1
• InChI: InChI=1S/C114H75B2N3O/c1-112(2,3)74-66-87(70-34-8-4-9-35-70)111(88(67-74)71-36-10-5-11-37-71)119-100-61-31-29-59-96(100)116-98-68-97-101(69-105(98)120-106-65-73(64-104(119)110(106)116)78-49-33-51-86-84-47-21-27-57-94(84)114(108(78)86)91-54-24-18-44-81(91)82-45-19-25-55-92(82)114)118(76-40-14-7-15-41-76)103-63-72(62-102-109(103)115(97)95-58-28-30-60-99(95)117(102)75-38-12-6-13-39-75)77-48-32-50-85-83-46-20-26-56-93(83)113(107(77)85)89-52-22-16-42-79(89)80-43-17-23-53-90(80)113/h4-69H,1-3H3
• InChIKey: DGURETCNVHKDGI-UHFFFAOYSA-N
• XLogP: 24.83
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1524.50
LogP ≤ 5	24.83
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 12-(4-tert-butyl-2,6-diphenylphenyl)-22,28-diphenyl-15,25-bis(9,9'-spirobi[fluorene]-1-yl)-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?

The IUPAC name of 12-(4-tert-butyl-2,6-diphenylphenyl)-22,28-diphenyl-15,25-bis(9,9'-spirobi[fluorene]-1-yl)-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene (CID 171745562) is 12-(4-tert-butyl-2,6-diphenylphenyl)-22,28-diphenyl-15,25-bis(9,9'-spirobi[fluorene]-1-yl)-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene.

What is the SMILES notation for 12-(4-tert-butyl-2,6-diphenylphenyl)-22,28-diphenyl-15,25-bis(9,9'-spirobi[fluorene]-1-yl)-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?

The canonical SMILES for 12-(4-tert-butyl-2,6-diphenylphenyl)-22,28-diphenyl-15,25-bis(9,9'-spirobi[fluorene]-1-yl)-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene is CC(C)(C)c1cc(-c2ccccc2)c(N2c3ccccc3B3c4cc5c(cc4Oc4cc(-c6cccc7c6C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc2c43)N(c2ccccc2)c2cc(-c3cccc4c3C3(c6ccccc6-c6ccccc63)c3ccccc3-4)cc3c2B5c2ccccc2N3c2ccccc2)c(-c2ccccc2)c1.

What is the InChIKey of 12-(4-tert-butyl-2,6-diphenylphenyl)-22,28-diphenyl-15,25-bis(9,9'-spirobi[fluorene]-1-yl)-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?

The InChIKey is DGURETCNVHKDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H75B2N3O/c1-112(2,3)74-66-87(70-34-8-4-9-35-70)111(88(67-74)71-36-10-5-11-37-71)119-100-61-31-29-59-96(100)116-98-68-97-101(69-105(98)120-106-65-73(64-104(119)110(106)116)78-49-33-51-86-84-47-21-27-57-94(84)114(108(78)86)91-54-24-18-44-81(91)82-45-19-25-55-92(82)114)118(76-40-14-7-15-41-76)103-63-72(62-102-109(103)115(97)95-58-28-30-60-99(95)117(102)75-38-12-6-13-39-75)77-48-32-50-85-83-46-20-26-56-93(83)113(107(77)85)89-52-22-16-42-79(89)80-43-17-23-53-90(80)113/h4-69H,1-3H3.

What are the key properties of 12-(4-tert-butyl-2,6-diphenylphenyl)-22,28-diphenyl-15,25-bis(9,9'-spirobi[fluorene]-1-yl)-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?

12-(4-tert-butyl-2,6-diphenylphenyl)-22,28-diphenyl-15,25-bis(9,9'-spirobi[fluorene]-1-yl)-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene has a molecular weight of 1524.50 g/mol, XLogP of 24.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butyl-2,6-diphenylphenyl)-22,28-diphenyl-15,25-bis(9,9'-spirobi[fluorene]-1-yl)-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene is sourced from PubChem (CID 171745562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).