2-[[3-(1,3-benzoxazol-2-yl)-5-[7-(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]methoxy]aniline

C54H42N2O2 — CID 164803781

About 2-[[3-(1,3-benzoxazol-2-yl)-5-[7-(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]methoxy]aniline

2-[[3-(1,3-benzoxazol-2-yl)-5-[7-(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]methoxy]aniline (PubChem CID 164803781) has the molecular formula C54H42N2O2 and a molecular weight of 750.94 g/mol. Its IUPAC name is 2-[[3-(1,3-benzoxazol-2-yl)-5-[7-(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]methoxy]aniline.

Molecular Properties

• Compound Name: 2-[[3-(1,3-benzoxazol-2-yl)-5-[7-(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]methoxy]aniline
• PubChem CID: 164803781
• Molecular Formula: C54H42N2O2
• Molecular Weight: 750.94 g/mol
• Exact Mass: 750.32
• IUPAC Name: 2-[[3-(1,3-benzoxazol-2-yl)-5-[7-(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]methoxy]aniline
• SMILES: CC1(C)c2cc(-c3cc(COc4ccccc4N)cc(-c4nc5ccccc5o4)c3)ccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3c-4ccc4ccccc34)cc21
• InChI: InChI=1S/C54H42N2O2/c1-53(2)44-28-34(35-19-23-42-43-24-17-33-11-5-6-12-39(33)51(43)54(3,4)46(42)29-35)18-21-40(44)41-22-20-36(30-45(41)53)37-25-32(31-57-49-15-9-7-13-47(49)55)26-38(27-37)52-56-48-14-8-10-16-50(48)58-52/h5-30H,31,55H2,1-4H3
• InChIKey: QPPRXZVRBLCWKF-UHFFFAOYSA-N
• XLogP: 13.76
• TPSA: 61.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.94
LogP ≤ 5	13.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzoxazol-2-yl)-5-[7-(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]methoxy]aniline?

The IUPAC name of 2-[[3-(1,3-benzoxazol-2-yl)-5-[7-(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]methoxy]aniline (CID 164803781) is 2-[[3-(1,3-benzoxazol-2-yl)-5-[7-(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]methoxy]aniline.

What is the SMILES notation for 2-[[3-(1,3-benzoxazol-2-yl)-5-[7-(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]methoxy]aniline?

The canonical SMILES for 2-[[3-(1,3-benzoxazol-2-yl)-5-[7-(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]methoxy]aniline is CC1(C)c2cc(-c3cc(COc4ccccc4N)cc(-c4nc5ccccc5o4)c3)ccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3c-4ccc4ccccc34)cc21.

What is the InChIKey of 2-[[3-(1,3-benzoxazol-2-yl)-5-[7-(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]methoxy]aniline?

The InChIKey is QPPRXZVRBLCWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N2O2/c1-53(2)44-28-34(35-19-23-42-43-24-17-33-11-5-6-12-39(33)51(43)54(3,4)46(42)29-35)18-21-40(44)41-22-20-36(30-45(41)53)37-25-32(31-57-49-15-9-7-13-47(49)55)26-38(27-37)52-56-48-14-8-10-16-50(48)58-52/h5-30H,31,55H2,1-4H3.

What are the key properties of 2-[[3-(1,3-benzoxazol-2-yl)-5-[7-(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]methoxy]aniline?

2-[[3-(1,3-benzoxazol-2-yl)-5-[7-(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]methoxy]aniline has a molecular weight of 750.94 g/mol, XLogP of 13.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(1,3-benzoxazol-2-yl)-5-[7-(11,11-dimethylbenzo[a]fluoren-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]methoxy]aniline is sourced from PubChem (CID 164803781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).