2-[6-[9-(3-benzo[g]quinoxalin-3-ylphenyl)-2,7-ditert-butylfluoren-9-yl]-2-pyridinyl]phenol

C50H43N3O — CID 166511841

About 2-[6-[9-(3-benzo[g]quinoxalin-3-ylphenyl)-2,7-ditert-butylfluoren-9-yl]-2-pyridinyl]phenol

2-[6-[9-(3-benzo[g]quinoxalin-3-ylphenyl)-2,7-ditert-butylfluoren-9-yl]-2-pyridinyl]phenol (PubChem CID 166511841) has the molecular formula C50H43N3O and a molecular weight of 701.91 g/mol. Its IUPAC name is 2-[6-[9-(3-benzo[g]quinoxalin-3-ylphenyl)-2,7-ditert-butylfluoren-9-yl]-2-pyridinyl]phenol.

Molecular Properties

• Compound Name: 2-[6-[9-(3-benzo[g]quinoxalin-3-ylphenyl)-2,7-ditert-butylfluoren-9-yl]-2-pyridinyl]phenol
• PubChem CID: 166511841
• Molecular Formula: C50H43N3O
• Molecular Weight: 701.91 g/mol
• Exact Mass: 701.34
• IUPAC Name: 2-[6-[9-(3-benzo[g]quinoxalin-3-ylphenyl)-2,7-ditert-butylfluoren-9-yl]-2-pyridinyl]phenol
• SMILES: CC(C)(C)c1ccc2c(c1)C(c1cccc(-c3cnc4cc5ccccc5cc4n3)c1)(c1cccc(-c3ccccc3O)n1)c1cc(C(C)(C)C)ccc1-2
• InChI: InChI=1S/C50H43N3O/c1-48(2,3)34-21-23-37-38-24-22-35(49(4,5)6)29-41(38)50(40(37)28-34,47-20-12-18-42(53-47)39-17-9-10-19-46(39)54)36-16-11-15-33(25-36)45-30-51-43-26-31-13-7-8-14-32(31)27-44(43)52-45/h7-30,54H,1-6H3
• InChIKey: HJYMSGOOYBCZPD-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 58.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.91
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[9-(3-benzo[g]quinoxalin-3-ylphenyl)-2,7-ditert-butylfluoren-9-yl]-2-pyridinyl]phenol?

The IUPAC name of 2-[6-[9-(3-benzo[g]quinoxalin-3-ylphenyl)-2,7-ditert-butylfluoren-9-yl]-2-pyridinyl]phenol (CID 166511841) is 2-[6-[9-(3-benzo[g]quinoxalin-3-ylphenyl)-2,7-ditert-butylfluoren-9-yl]-2-pyridinyl]phenol.

What is the SMILES notation for 2-[6-[9-(3-benzo[g]quinoxalin-3-ylphenyl)-2,7-ditert-butylfluoren-9-yl]-2-pyridinyl]phenol?

The canonical SMILES for 2-[6-[9-(3-benzo[g]quinoxalin-3-ylphenyl)-2,7-ditert-butylfluoren-9-yl]-2-pyridinyl]phenol is CC(C)(C)c1ccc2c(c1)C(c1cccc(-c3cnc4cc5ccccc5cc4n3)c1)(c1cccc(-c3ccccc3O)n1)c1cc(C(C)(C)C)ccc1-2.

What is the InChIKey of 2-[6-[9-(3-benzo[g]quinoxalin-3-ylphenyl)-2,7-ditert-butylfluoren-9-yl]-2-pyridinyl]phenol?

The InChIKey is HJYMSGOOYBCZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H43N3O/c1-48(2,3)34-21-23-37-38-24-22-35(49(4,5)6)29-41(38)50(40(37)28-34,47-20-12-18-42(53-47)39-17-9-10-19-46(39)54)36-16-11-15-33(25-36)45-30-51-43-26-31-13-7-8-14-32(31)27-44(43)52-45/h7-30,54H,1-6H3.

What are the key properties of 2-[6-[9-(3-benzo[g]quinoxalin-3-ylphenyl)-2,7-ditert-butylfluoren-9-yl]-2-pyridinyl]phenol?

2-[6-[9-(3-benzo[g]quinoxalin-3-ylphenyl)-2,7-ditert-butylfluoren-9-yl]-2-pyridinyl]phenol has a molecular weight of 701.91 g/mol, XLogP of 12.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[9-(3-benzo[g]quinoxalin-3-ylphenyl)-2,7-ditert-butylfluoren-9-yl]-2-pyridinyl]phenol is sourced from PubChem (CID 166511841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).