16,22-bis(4-phenylphenyl)-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

C83H51BN2 — CID 170670452

About 16,22-bis(4-phenylphenyl)-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-bis(4-phenylphenyl)-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 170670452) 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]-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-bis(4-phenylphenyl)-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: 170670452
• 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]-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(-c2ccc(N3c4cc5ccc6ccccc6c5cc4B4c5cc6c(ccc7ccccc76)cc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6ccc7c(c6)-c6ccccc6C76c7ccccc7-c7ccccc76)cc3c54)cc2)cc1
• InChI: InChI=1S/C83H51BN2/c1-3-17-52(18-4-1)54-35-40-62(41-36-54)85-78-46-59-33-31-56-21-7-9-23-64(56)69(59)50-76(78)84-77-51-70-60(34-32-57-22-8-10-24-65(57)70)47-79(77)86(63-42-37-55(38-43-63)53-19-5-2-6-20-53)81-49-61(48-80(85)82(81)84)58-39-44-75-71(45-58)68-27-13-16-30-74(68)83(75)72-28-14-11-25-66(72)67-26-12-15-29-73(67)83/h1-51H
• InChIKey: HUMBHURAWOULRC-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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16,22-bis(4-phenylphenyl)-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-bis(4-phenylphenyl)-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 170670452) is 16,22-bis(4-phenylphenyl)-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-bis(4-phenylphenyl)-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-bis(4-phenylphenyl)-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(-c2ccc(N3c4cc5ccc6ccccc6c5cc4B4c5cc6c(ccc7ccccc76)cc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6ccc7c(c6)-c6ccccc6C76c7ccccc7-c7ccccc76)cc3c54)cc2)cc1.

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

What are the key properties of 16,22-bis(4-phenylphenyl)-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-bis(4-phenylphenyl)-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 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]-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 170670452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).