16,22-diphenyl-19-(9-phenyl-1,9a-dihydrocarbazol-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

C64H42BN3 — CID 170670509

About 16,22-diphenyl-19-(9-phenyl-1,9a-dihydrocarbazol-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-phenyl-1,9a-dihydrocarbazol-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 170670509) has the molecular formula C64H42BN3 and a molecular weight of 863.87 g/mol. Its IUPAC name is 16,22-diphenyl-19-(9-phenyl-1,9a-dihydrocarbazol-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-phenyl-1,9a-dihydrocarbazol-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: 170670509
• Molecular Formula: C64H42BN3
• Molecular Weight: 863.87 g/mol
• Exact Mass: 863.35
• IUPAC Name: 16,22-diphenyl-19-(9-phenyl-1,9a-dihydrocarbazol-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: C1=C(c2cc3c4c(c2)N(c2ccccc2)c2cc5ccc6ccccc6c5cc2B4c2cc4c(ccc5ccccc54)cc2N3c2ccccc2)C=C2c3ccccc3N(c3ccccc3)C2C1
• InChI: InChI=1S/C64H42BN3/c1-4-18-47(19-5-1)66-58-27-15-14-26-52(58)55-34-43(32-33-59(55)66)46-37-62-64-63(38-46)68(49-22-8-3-9-23-49)61-36-45-31-29-42-17-11-13-25-51(42)54(45)40-57(61)65(64)56-39-53-44(30-28-41-16-10-12-24-50(41)53)35-60(56)67(62)48-20-6-2-7-21-48/h1-32,34-40,59H,33H2
• InChIKey: YAGBCPBHCPLYCI-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.87
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-phenyl-1,9a-dihydrocarbazol-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-phenyl-1,9a-dihydrocarbazol-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 170670509) is 16,22-diphenyl-19-(9-phenyl-1,9a-dihydrocarbazol-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-phenyl-1,9a-dihydrocarbazol-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-phenyl-1,9a-dihydrocarbazol-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 C1=C(c2cc3c4c(c2)N(c2ccccc2)c2cc5ccc6ccccc6c5cc2B4c2cc4c(ccc5ccccc54)cc2N3c2ccccc2)C=C2c3ccccc3N(c3ccccc3)C2C1.

What is the InChIKey of 16,22-diphenyl-19-(9-phenyl-1,9a-dihydrocarbazol-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 YAGBCPBHCPLYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42BN3/c1-4-18-47(19-5-1)66-58-27-15-14-26-52(58)55-34-43(32-33-59(55)66)46-37-62-64-63(38-46)68(49-22-8-3-9-23-49)61-36-45-31-29-42-17-11-13-25-51(42)54(45)40-57(61)65(64)56-39-53-44(30-28-41-16-10-12-24-50(41)53)35-60(56)67(62)48-20-6-2-7-21-48/h1-32,34-40,59H,33H2.

What are the key properties of 16,22-diphenyl-19-(9-phenyl-1,9a-dihydrocarbazol-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-phenyl-1,9a-dihydrocarbazol-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 863.87 g/mol, XLogP of 14.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16,22-diphenyl-19-(9-phenyl-1,9a-dihydrocarbazol-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 170670509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).