16,22-bis(4-phenylphenyl)-19-(9,9'-spirobi[fluorene]-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene

C83H51BN2 — CID 170670343

About 16,22-bis(4-phenylphenyl)-19-(9,9'-spirobi[fluorene]-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene

16,22-bis(4-phenylphenyl)-19-(9,9'-spirobi[fluorene]-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene (PubChem CID 170670343) has the molecular formula C83H51BN2 and a molecular weight of 1087.15 g/mol. Its IUPAC name is 16,22-bis(4-phenylphenyl)-19-(9,9'-spirobi[fluorene]-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene.

Molecular Properties

• Compound Name: 16,22-bis(4-phenylphenyl)-19-(9,9'-spirobi[fluorene]-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene
• PubChem CID: 170670343
• Molecular Formula: C83H51BN2
• Molecular Weight: 1087.15 g/mol
• Exact Mass: 1086.41
• IUPAC Name: 16,22-bis(4-phenylphenyl)-19-(9,9'-spirobi[fluorene]-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene
• SMILES: c1ccc(-c2ccc(N3c4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc5c4B(c4ccc6cc7ccccc7cc6c43)c3ccc4cc6ccccc6cc4c3N5c3ccc(-c4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C83H51BN2/c1-3-17-52(18-4-1)54-31-38-64(39-32-54)85-78-50-63(60-35-42-69-68-27-13-16-30-74(68)83(75(69)49-60)72-28-14-11-25-66(72)67-26-12-15-29-73(67)83)51-79-80(78)84(76-43-36-61-45-56-21-7-9-23-58(56)47-70(61)81(76)85)77-44-37-62-46-57-22-8-10-24-59(57)48-71(62)82(77)86(79)65-40-33-55(34-41-65)53-19-5-2-6-20-53/h1-51H
• InChIKey: KIYZKUNGSWCANB-UHFFFAOYSA-N
• XLogP: 19.73
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.15
LogP ≤ 5	19.73
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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16,22-bis(4-phenylphenyl)-19-(9,9'-spirobi[fluorene]-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene?

The IUPAC name of 16,22-bis(4-phenylphenyl)-19-(9,9'-spirobi[fluorene]-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene (CID 170670343) is 16,22-bis(4-phenylphenyl)-19-(9,9'-spirobi[fluorene]-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene.

What is the SMILES notation for 16,22-bis(4-phenylphenyl)-19-(9,9'-spirobi[fluorene]-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene?

The canonical SMILES for 16,22-bis(4-phenylphenyl)-19-(9,9'-spirobi[fluorene]-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene is c1ccc(-c2ccc(N3c4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc5c4B(c4ccc6cc7ccccc7cc6c43)c3ccc4cc6ccccc6cc4c3N5c3ccc(-c4ccccc4)cc3)cc2)cc1.

What is the InChIKey of 16,22-bis(4-phenylphenyl)-19-(9,9'-spirobi[fluorene]-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene?

The InChIKey is KIYZKUNGSWCANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H51BN2/c1-3-17-52(18-4-1)54-31-38-64(39-32-54)85-78-50-63(60-35-42-69-68-27-13-16-30-74(68)83(75(69)49-60)72-28-14-11-25-66(72)67-26-12-15-29-73(67)83)51-79-80(78)84(76-43-36-61-45-56-21-7-9-23-58(56)47-70(61)81(76)85)77-44-37-62-46-57-22-8-10-24-59(57)48-71(62)82(77)86(79)65-40-33-55(34-41-65)53-19-5-2-6-20-53/h1-51H.

What are the key properties of 16,22-bis(4-phenylphenyl)-19-(9,9'-spirobi[fluorene]-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene?

16,22-bis(4-phenylphenyl)-19-(9,9'-spirobi[fluorene]-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene has a molecular weight of 1087.15 g/mol, XLogP of 19.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16,22-bis(4-phenylphenyl)-19-(9,9'-spirobi[fluorene]-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene is sourced from PubChem (CID 170670343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).