16,22-bis(3,5-diphenylphenyl)-19-(2,6-diphenylpyrimidin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene

C86H55BN4 — CID 169072714

About 16,22-bis(3,5-diphenylphenyl)-19-(2,6-diphenylpyrimidin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]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(3,5-diphenylphenyl)-19-(2,6-diphenylpyrimidin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene (PubChem CID 169072714) has the molecular formula C86H55BN4 and a molecular weight of 1155.23 g/mol. Its IUPAC name is 16,22-bis(3,5-diphenylphenyl)-19-(2,6-diphenylpyrimidin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]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(3,5-diphenylphenyl)-19-(2,6-diphenylpyrimidin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
• PubChem CID: 169072714
• Molecular Formula: C86H55BN4
• Molecular Weight: 1155.23 g/mol
• Exact Mass: 1154.45
• IUPAC Name: 16,22-bis(3,5-diphenylphenyl)-19-(2,6-diphenylpyrimidin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(N3c4cc5c(ccc6ccccc65)cc4B4c5cc6ccc7ccccc7c6cc5N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5cc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc3c54)c2)cc1
• InChI: InChI=1S/C86H55BN4/c1-7-23-56(24-8-1)66-43-67(57-25-9-2-10-26-57)46-71(45-66)90-81-53-75-64(41-39-60-31-19-21-37-73(60)75)49-77(81)87-78-50-65-42-40-61-32-20-22-38-74(61)76(65)54-82(78)91(72-47-68(58-27-11-3-12-28-58)44-69(48-72)59-29-13-4-14-30-59)84-52-70(51-83(90)85(84)87)80-55-79(62-33-15-5-16-34-62)88-86(89-80)63-35-17-6-18-36-63/h1-55H
• InChIKey: KBZFIBIAMLQKEV-UHFFFAOYSA-N
• XLogP: 20.84
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1155.23
LogP ≤ 5	20.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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(3,5-diphenylphenyl)-19-(2,6-diphenylpyrimidin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]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(3,5-diphenylphenyl)-19-(2,6-diphenylpyrimidin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene (CID 169072714) is 16,22-bis(3,5-diphenylphenyl)-19-(2,6-diphenylpyrimidin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]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(3,5-diphenylphenyl)-19-(2,6-diphenylpyrimidin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]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(3,5-diphenylphenyl)-19-(2,6-diphenylpyrimidin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene is c1ccc(-c2cc(-c3ccccc3)cc(N3c4cc5c(ccc6ccccc65)cc4B4c5cc6ccc7ccccc7c6cc5N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5cc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc3c54)c2)cc1.

What is the InChIKey of 16,22-bis(3,5-diphenylphenyl)-19-(2,6-diphenylpyrimidin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]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 KBZFIBIAMLQKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H55BN4/c1-7-23-56(24-8-1)66-43-67(57-25-9-2-10-26-57)46-71(45-66)90-81-53-75-64(41-39-60-31-19-21-37-73(60)75)49-77(81)87-78-50-65-42-40-61-32-20-22-38-74(61)76(65)54-82(78)91(72-47-68(58-27-11-3-12-28-58)44-69(48-72)59-29-13-4-14-30-59)84-52-70(51-83(90)85(84)87)80-55-79(62-33-15-5-16-34-62)88-86(89-80)63-35-17-6-18-36-63/h1-55H.

What are the key properties of 16,22-bis(3,5-diphenylphenyl)-19-(2,6-diphenylpyrimidin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]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(3,5-diphenylphenyl)-19-(2,6-diphenylpyrimidin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]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 1155.23 g/mol, XLogP of 20.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16,22-bis(3,5-diphenylphenyl)-19-(2,6-diphenylpyrimidin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]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 169072714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).