19-tert-butyl-12,12,26,26-tetramethyl-16,22-bis(9,9'-spirobi[fluorene]-4-yl)-5,33-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene

C90H65BN2O2 — CID 176828522

About 19-tert-butyl-12,12,26,26-tetramethyl-16,22-bis(9,9'-spirobi[fluorene]-4-yl)-5,33-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene

19-tert-butyl-12,12,26,26-tetramethyl-16,22-bis(9,9'-spirobi[fluorene]-4-yl)-5,33-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene (PubChem CID 176828522) has the molecular formula C90H65BN2O2 and a molecular weight of 1217.33 g/mol. Its IUPAC name is 19-tert-butyl-12,12,26,26-tetramethyl-16,22-bis(9,9'-spirobi[fluorene]-4-yl)-5,33-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene.

Molecular Properties

• Compound Name: 19-tert-butyl-12,12,26,26-tetramethyl-16,22-bis(9,9'-spirobi[fluorene]-4-yl)-5,33-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene
• PubChem CID: 176828522
• Molecular Formula: C90H65BN2O2
• Molecular Weight: 1217.33 g/mol
• Exact Mass: 1216.51
• IUPAC Name: 19-tert-butyl-12,12,26,26-tetramethyl-16,22-bis(9,9'-spirobi[fluorene]-4-yl)-5,33-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1cccc4c1-c1ccccc1C41c4ccccc4-c4ccccc41)c1cc4c(cc1B3c1cc3c(cc1N2c1cccc2c1-c1ccccc1C21c2ccccc2-c2ccccc21)C(C)(C)c1ccccc1O3)Oc1ccccc1C4(C)C
• InChI: InChI=1S/C90H65BN2O2/c1-86(2,3)52-46-77-85-78(47-52)93(74-43-25-41-68-84(74)58-31-13-19-37-64(58)90(68)61-34-16-10-28-55(61)56-29-11-17-35-62(56)90)76-49-70-82(95-80-45-23-21-39-66(80)88(70,6)7)51-72(76)91(85)71-50-81-69(87(4,5)65-38-20-22-44-79(65)94-81)48-75(71)92(77)73-42-24-40-67-83(73)57-30-12-18-36-63(57)89(67)59-32-14-8-26-53(59)54-27-9-15-33-60(54)89/h8-51H,1-7H3
• InChIKey: VIRMTMWFUKWSCZ-UHFFFAOYSA-N
• XLogP: 20.62
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1217.33
LogP ≤ 5	20.62
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 19-tert-butyl-12,12,26,26-tetramethyl-16,22-bis(9,9'-spirobi[fluorene]-4-yl)-5,33-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene?

The IUPAC name of 19-tert-butyl-12,12,26,26-tetramethyl-16,22-bis(9,9'-spirobi[fluorene]-4-yl)-5,33-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene (CID 176828522) is 19-tert-butyl-12,12,26,26-tetramethyl-16,22-bis(9,9'-spirobi[fluorene]-4-yl)-5,33-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene.

What is the SMILES notation for 19-tert-butyl-12,12,26,26-tetramethyl-16,22-bis(9,9'-spirobi[fluorene]-4-yl)-5,33-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene?

The canonical SMILES for 19-tert-butyl-12,12,26,26-tetramethyl-16,22-bis(9,9'-spirobi[fluorene]-4-yl)-5,33-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene is CC(C)(C)c1cc2c3c(c1)N(c1cccc4c1-c1ccccc1C41c4ccccc4-c4ccccc41)c1cc4c(cc1B3c1cc3c(cc1N2c1cccc2c1-c1ccccc1C21c2ccccc2-c2ccccc21)C(C)(C)c1ccccc1O3)Oc1ccccc1C4(C)C.

What is the InChIKey of 19-tert-butyl-12,12,26,26-tetramethyl-16,22-bis(9,9'-spirobi[fluorene]-4-yl)-5,33-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene?

The InChIKey is VIRMTMWFUKWSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H65BN2O2/c1-86(2,3)52-46-77-85-78(47-52)93(74-43-25-41-68-84(74)58-31-13-19-37-64(58)90(68)61-34-16-10-28-55(61)56-29-11-17-35-62(56)90)76-49-70-82(95-80-45-23-21-39-66(80)88(70,6)7)51-72(76)91(85)71-50-81-69(87(4,5)65-38-20-22-44-79(65)94-81)48-75(71)92(77)73-42-24-40-67-83(73)57-30-12-18-36-63(57)89(67)59-32-14-8-26-53(59)54-27-9-15-33-60(54)89/h8-51H,1-7H3.

What are the key properties of 19-tert-butyl-12,12,26,26-tetramethyl-16,22-bis(9,9'-spirobi[fluorene]-4-yl)-5,33-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene?

19-tert-butyl-12,12,26,26-tetramethyl-16,22-bis(9,9'-spirobi[fluorene]-4-yl)-5,33-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene has a molecular weight of 1217.33 g/mol, XLogP of 20.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-tert-butyl-12,12,26,26-tetramethyl-16,22-bis(9,9'-spirobi[fluorene]-4-yl)-5,33-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene is sourced from PubChem (CID 176828522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).