19-(9,9-dimethylfluoren-2-yl)-16,22-bis(4-phenylphenyl)-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

C73H49BN2 — CID 170670229

About 19-(9,9-dimethylfluoren-2-yl)-16,22-bis(4-phenylphenyl)-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

19-(9,9-dimethylfluoren-2-yl)-16,22-bis(4-phenylphenyl)-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 170670229) has the molecular formula C73H49BN2 and a molecular weight of 965.02 g/mol. Its IUPAC name is 19-(9,9-dimethylfluoren-2-yl)-16,22-bis(4-phenylphenyl)-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: 19-(9,9-dimethylfluoren-2-yl)-16,22-bis(4-phenylphenyl)-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: 170670229
• Molecular Formula: C73H49BN2
• Molecular Weight: 965.02 g/mol
• Exact Mass: 964.40
• IUPAC Name: 19-(9,9-dimethylfluoren-2-yl)-16,22-bis(4-phenylphenyl)-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: CC1(C)c2ccccc2-c2ccc(-c3cc4c5c(c3)N(c3ccc(-c6ccccc6)cc3)c3cc6ccc7ccccc7c6cc3B5c3cc5c(ccc6ccccc65)cc3N4c3ccc(-c4ccccc4)cc3)cc21
• InChI: InChI=1S/C73H49BN2/c1-73(2)64-24-14-13-23-60(64)61-38-33-52(39-65(61)73)55-42-70-72-71(43-55)76(57-36-31-49(32-37-57)47-17-7-4-8-18-47)69-41-54-28-26-51-20-10-12-22-59(51)63(54)45-67(69)74(72)66-44-62-53(27-25-50-19-9-11-21-58(50)62)40-68(66)75(70)56-34-29-48(30-35-56)46-15-5-3-6-16-46/h3-45H,1-2H3
• InChIKey: RDLIVPFSVZIDSJ-UHFFFAOYSA-N
• XLogP: 17.69
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.02
LogP ≤ 5	17.69
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 19-(9,9-dimethylfluoren-2-yl)-16,22-bis(4-phenylphenyl)-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 19-(9,9-dimethylfluoren-2-yl)-16,22-bis(4-phenylphenyl)-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 170670229) is 19-(9,9-dimethylfluoren-2-yl)-16,22-bis(4-phenylphenyl)-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 19-(9,9-dimethylfluoren-2-yl)-16,22-bis(4-phenylphenyl)-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 19-(9,9-dimethylfluoren-2-yl)-16,22-bis(4-phenylphenyl)-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 CC1(C)c2ccccc2-c2ccc(-c3cc4c5c(c3)N(c3ccc(-c6ccccc6)cc3)c3cc6ccc7ccccc7c6cc3B5c3cc5c(ccc6ccccc65)cc3N4c3ccc(-c4ccccc4)cc3)cc21.

What is the InChIKey of 19-(9,9-dimethylfluoren-2-yl)-16,22-bis(4-phenylphenyl)-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 RDLIVPFSVZIDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H49BN2/c1-73(2)64-24-14-13-23-60(64)61-38-33-52(39-65(61)73)55-42-70-72-71(43-55)76(57-36-31-49(32-37-57)47-17-7-4-8-18-47)69-41-54-28-26-51-20-10-12-22-59(51)63(54)45-67(69)74(72)66-44-62-53(27-25-50-19-9-11-21-58(50)62)40-68(66)75(70)56-34-29-48(30-35-56)46-15-5-3-6-16-46/h3-45H,1-2H3.

What are the key properties of 19-(9,9-dimethylfluoren-2-yl)-16,22-bis(4-phenylphenyl)-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?

19-(9,9-dimethylfluoren-2-yl)-16,22-bis(4-phenylphenyl)-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 965.02 g/mol, XLogP of 17.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(9,9-dimethylfluoren-2-yl)-16,22-bis(4-phenylphenyl)-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 170670229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).