[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]boronic acid;2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]-6-pyridin-4-ylpyridine;2-bromo-6-pyridin-4-ylpyridine

C108H82BBrN4O2 — CID 159957016

About [9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]boronic acid;2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]-6-pyridin-4-ylpyridine;2-bromo-6-pyridin-4-ylpyridine

[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]boronic acid;2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]-6-pyridin-4-ylpyridine;2-bromo-6-pyridin-4-ylpyridine (PubChem CID 159957016) has the molecular formula C108H82BBrN4O2 and a molecular weight of 1558.59 g/mol. Its IUPAC name is [9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]boronic acid;2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]-6-pyridin-4-ylpyridine;2-bromo-6-pyridin-4-ylpyridine.

Molecular Properties

• Compound Name: [9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]boronic acid;2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]-6-pyridin-4-ylpyridine;2-bromo-6-pyridin-4-ylpyridine
• PubChem CID: 159957016
• Molecular Formula: C108H82BBrN4O2
• Molecular Weight: 1558.59 g/mol
• Exact Mass: 1556.57
• IUPAC Name: [9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]boronic acid;2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]-6-pyridin-4-ylpyridine;2-bromo-6-pyridin-4-ylpyridine
• SMILES: Brc1cccc(-c2ccncc2)n1.CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(-c5cccc(-c6ccncc6)n5)ccc34)cc21.CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(B(O)O)ccc34)cc21
• InChI: InChI=1S/C54H40N2.C44H35BO2.C10H7BrN2/c1-53(2)45-16-9-7-12-37(45)39-23-21-35(31-47(39)53)51-41-14-5-6-15-42(41)52(36-22-24-40-38-13-8-10-17-46(38)54(3,4)48(40)32-36)44-30-34(20-25-43(44)51)50-19-11-18-49(56-50)33-26-28-55-29-27-33;1-43(2)37-15-9-7-11-29(37)31-20-17-26(23-39(31)43)41-33-13-5-6-14-34(33)42(36-25-28(45(46)47)19-22-35(36)41)27-18-21-32-30-12-8-10-16-38(30)44(3,4)40(32)24-27;11-10-3-1-2-9(13-10)8-4-6-12-7-5-8/h5-32H,1-4H3;5-25,46-47H,1-4H3;1-7H
• InChIKey: OCVPFMWDXMBXRL-UHFFFAOYSA-N
• XLogP: 26.59
• TPSA: 92.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1558.59
LogP ≤ 5	26.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 [9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]boronic acid;2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]-6-pyridin-4-ylpyridine;2-bromo-6-pyridin-4-ylpyridine?

The IUPAC name of [9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]boronic acid;2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]-6-pyridin-4-ylpyridine;2-bromo-6-pyridin-4-ylpyridine (CID 159957016) is [9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]boronic acid;2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]-6-pyridin-4-ylpyridine;2-bromo-6-pyridin-4-ylpyridine.

What is the SMILES notation for [9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]boronic acid;2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]-6-pyridin-4-ylpyridine;2-bromo-6-pyridin-4-ylpyridine?

The canonical SMILES for [9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]boronic acid;2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]-6-pyridin-4-ylpyridine;2-bromo-6-pyridin-4-ylpyridine is Brc1cccc(-c2ccncc2)n1.CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(-c5cccc(-c6ccncc6)n5)ccc34)cc21.CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(B(O)O)ccc34)cc21.

What is the InChIKey of [9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]boronic acid;2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]-6-pyridin-4-ylpyridine;2-bromo-6-pyridin-4-ylpyridine?

The InChIKey is OCVPFMWDXMBXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2.C44H35BO2.C10H7BrN2/c1-53(2)45-16-9-7-12-37(45)39-23-21-35(31-47(39)53)51-41-14-5-6-15-42(41)52(36-22-24-40-38-13-8-10-17-46(38)54(3,4)48(40)32-36)44-30-34(20-25-43(44)51)50-19-11-18-49(56-50)33-26-28-55-29-27-33;1-43(2)37-15-9-7-11-29(37)31-20-17-26(23-39(31)43)41-33-13-5-6-14-34(33)42(36-25-28(45(46)47)19-22-35(36)41)27-18-21-32-30-12-8-10-16-38(30)44(3,4)40(32)24-27;11-10-3-1-2-9(13-10)8-4-6-12-7-5-8/h5-32H,1-4H3;5-25,46-47H,1-4H3;1-7H.

What are the key properties of [9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]boronic acid;2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]-6-pyridin-4-ylpyridine;2-bromo-6-pyridin-4-ylpyridine?

[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]boronic acid;2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]-6-pyridin-4-ylpyridine;2-bromo-6-pyridin-4-ylpyridine has a molecular weight of 1558.59 g/mol, XLogP of 26.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]boronic acid;2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]-6-pyridin-4-ylpyridine;2-bromo-6-pyridin-4-ylpyridine is sourced from PubChem (CID 159957016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).