15-tert-butyl-18,22-bis(4-tert-butyl-2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene

C91H72B2N2O2 — CID 171745483

About 15-tert-butyl-18,22-bis(4-tert-butyl-2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene

15-tert-butyl-18,22-bis(4-tert-butyl-2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene (PubChem CID 171745483) has the molecular formula C91H72B2N2O2 and a molecular weight of 1247.21 g/mol. Its IUPAC name is 15-tert-butyl-18,22-bis(4-tert-butyl-2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene.

Molecular Properties

• Compound Name: 15-tert-butyl-18,22-bis(4-tert-butyl-2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene
• PubChem CID: 171745483
• Molecular Formula: C91H72B2N2O2
• Molecular Weight: 1247.21 g/mol
• Exact Mass: 1246.58
• IUPAC Name: 15-tert-butyl-18,22-bis(4-tert-butyl-2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5ccccc5Oc5cc(-c6cccc7c6C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc2c53)B2c3ccccc3Oc3cc(C(C)(C)C)cc(c32)N4c2ccc(C(C)(C)C)cc2-c2ccccc2)c(-c2ccccc2)c1
• InChI: InChI=1S/C91H72B2N2O2/c1-88(2,3)58-43-45-75(66(49-58)55-27-12-10-13-28-55)94-77-54-78-74(93-72-40-23-25-42-82(72)97-84-52-60(90(7,8)9)51-80(87(84)93)95(78)76-46-44-59(89(4,5)6)50-67(76)56-29-14-11-15-30-56)53-73(77)92-71-39-22-24-41-81(71)96-83-48-57(47-79(94)86(83)92)61-34-26-35-65-64-33-18-21-38-70(64)91(85(61)65)68-36-19-16-31-62(68)63-32-17-20-37-69(63)91/h10-54H,1-9H3
• InChIKey: YYMMSPCQIFBLEN-UHFFFAOYSA-N
• XLogP: 19.73
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1247.21
LogP ≤ 5	19.73
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-18,22-bis(4-tert-butyl-2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene?

The IUPAC name of 15-tert-butyl-18,22-bis(4-tert-butyl-2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene (CID 171745483) is 15-tert-butyl-18,22-bis(4-tert-butyl-2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene.

What is the SMILES notation for 15-tert-butyl-18,22-bis(4-tert-butyl-2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene?

The canonical SMILES for 15-tert-butyl-18,22-bis(4-tert-butyl-2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5ccccc5Oc5cc(-c6cccc7c6C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc2c53)B2c3ccccc3Oc3cc(C(C)(C)C)cc(c32)N4c2ccc(C(C)(C)C)cc2-c2ccccc2)c(-c2ccccc2)c1.

What is the InChIKey of 15-tert-butyl-18,22-bis(4-tert-butyl-2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene?

The InChIKey is YYMMSPCQIFBLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H72B2N2O2/c1-88(2,3)58-43-45-75(66(49-58)55-27-12-10-13-28-55)94-77-54-78-74(93-72-40-23-25-42-82(72)97-84-52-60(90(7,8)9)51-80(87(84)93)95(78)76-46-44-59(89(4,5)6)50-67(76)56-29-14-11-15-30-56)53-73(77)92-71-39-22-24-41-81(71)96-83-48-57(47-79(94)86(83)92)61-34-26-35-65-64-33-18-21-38-70(64)91(85(61)65)68-36-19-16-31-62(68)63-32-17-20-37-69(63)91/h10-54H,1-9H3.

What are the key properties of 15-tert-butyl-18,22-bis(4-tert-butyl-2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene?

15-tert-butyl-18,22-bis(4-tert-butyl-2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene has a molecular weight of 1247.21 g/mol, XLogP of 19.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-18,22-bis(4-tert-butyl-2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene is sourced from PubChem (CID 171745483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).