16,22-diphenyl-19-(9,9'-spirobi[fluorene]-3-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene

C71H43BN2 — CID 170670193

About 16,22-diphenyl-19-(9,9'-spirobi[fluorene]-3-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene

16,22-diphenyl-19-(9,9'-spirobi[fluorene]-3-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene (PubChem CID 170670193) has the molecular formula C71H43BN2 and a molecular weight of 934.95 g/mol. Its IUPAC name is 16,22-diphenyl-19-(9,9'-spirobi[fluorene]-3-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene.

Molecular Properties

• Compound Name: 16,22-diphenyl-19-(9,9'-spirobi[fluorene]-3-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
• PubChem CID: 170670193
• Molecular Formula: C71H43BN2
• Molecular Weight: 934.95 g/mol
• Exact Mass: 934.35
• IUPAC Name: 16,22-diphenyl-19-(9,9'-spirobi[fluorene]-3-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
• SMILES: c1ccc(N2c3cc4ccc5ccccc5c4cc3B3c4cc5c(ccc6ccccc65)cc4N(c4ccccc4)c4cc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6ccccc65)cc2c43)cc1
• InChI: InChI=1S/C71H43BN2/c1-3-19-50(20-4-1)73-66-38-47-33-31-44-17-7-9-23-52(44)57(47)42-64(66)72-65-43-58-48(34-32-45-18-8-10-24-53(45)58)39-67(65)74(51-21-5-2-6-22-51)69-41-49(40-68(73)70(69)72)46-35-36-63-59(37-46)56-27-13-16-30-62(56)71(63)60-28-14-11-25-54(60)55-26-12-15-29-61(55)71/h1-43H
• InChIKey: JQGSBSQWOFSYHD-UHFFFAOYSA-N
• XLogP: 16.39
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.95
LogP ≤ 5	16.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16,22-diphenyl-19-(9,9'-spirobi[fluorene]-3-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene?

The IUPAC name of 16,22-diphenyl-19-(9,9'-spirobi[fluorene]-3-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene (CID 170670193) is 16,22-diphenyl-19-(9,9'-spirobi[fluorene]-3-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene.

What is the SMILES notation for 16,22-diphenyl-19-(9,9'-spirobi[fluorene]-3-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene?

The canonical SMILES for 16,22-diphenyl-19-(9,9'-spirobi[fluorene]-3-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene is c1ccc(N2c3cc4ccc5ccccc5c4cc3B3c4cc5c(ccc6ccccc65)cc4N(c4ccccc4)c4cc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6ccccc65)cc2c43)cc1.

What is the InChIKey of 16,22-diphenyl-19-(9,9'-spirobi[fluorene]-3-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene?

The InChIKey is JQGSBSQWOFSYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H43BN2/c1-3-19-50(20-4-1)73-66-38-47-33-31-44-17-7-9-23-52(44)57(47)42-64(66)72-65-43-58-48(34-32-45-18-8-10-24-53(45)58)39-67(65)74(51-21-5-2-6-22-51)69-41-49(40-68(73)70(69)72)46-35-36-63-59(37-46)56-27-13-16-30-62(56)71(63)60-28-14-11-25-54(60)55-26-12-15-29-61(55)71/h1-43H.

What are the key properties of 16,22-diphenyl-19-(9,9'-spirobi[fluorene]-3-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene?

16,22-diphenyl-19-(9,9'-spirobi[fluorene]-3-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene has a molecular weight of 934.95 g/mol, XLogP of 16.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16,22-diphenyl-19-(9,9'-spirobi[fluorene]-3-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene is sourced from PubChem (CID 170670193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).