2-[3-[(2-aminophenoxy)methyl]-5-(1,3-benzoxazol-2-yl)phenyl]-4-(9,9-dimethylfluoren-2-yl)benzonitrile

C42H31N3O2 — CID 167132248

About 2-[3-[(2-aminophenoxy)methyl]-5-(1,3-benzoxazol-2-yl)phenyl]-4-(9,9-dimethylfluoren-2-yl)benzonitrile

2-[3-[(2-aminophenoxy)methyl]-5-(1,3-benzoxazol-2-yl)phenyl]-4-(9,9-dimethylfluoren-2-yl)benzonitrile (PubChem CID 167132248) has the molecular formula C42H31N3O2 and a molecular weight of 609.73 g/mol. Its IUPAC name is 2-[3-[(2-aminophenoxy)methyl]-5-(1,3-benzoxazol-2-yl)phenyl]-4-(9,9-dimethylfluoren-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-[3-[(2-aminophenoxy)methyl]-5-(1,3-benzoxazol-2-yl)phenyl]-4-(9,9-dimethylfluoren-2-yl)benzonitrile
• PubChem CID: 167132248
• Molecular Formula: C42H31N3O2
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.24
• IUPAC Name: 2-[3-[(2-aminophenoxy)methyl]-5-(1,3-benzoxazol-2-yl)phenyl]-4-(9,9-dimethylfluoren-2-yl)benzonitrile
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc(C#N)c(-c4cc(COc5ccccc5N)cc(-c5nc6ccccc6o5)c4)c3)cc21
• InChI: InChI=1S/C42H31N3O2/c1-42(2)35-10-4-3-9-32(35)33-18-17-28(23-36(33)42)27-15-16-29(24-43)34(22-27)30-19-26(25-46-39-13-7-5-11-37(39)44)20-31(21-30)41-45-38-12-6-8-14-40(38)47-41/h3-23H,25,44H2,1-2H3
• InChIKey: BWZQGHDLXCLLHB-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 85.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-aminophenoxy)methyl]-5-(1,3-benzoxazol-2-yl)phenyl]-4-(9,9-dimethylfluoren-2-yl)benzonitrile?

The IUPAC name of 2-[3-[(2-aminophenoxy)methyl]-5-(1,3-benzoxazol-2-yl)phenyl]-4-(9,9-dimethylfluoren-2-yl)benzonitrile (CID 167132248) is 2-[3-[(2-aminophenoxy)methyl]-5-(1,3-benzoxazol-2-yl)phenyl]-4-(9,9-dimethylfluoren-2-yl)benzonitrile.

What is the SMILES notation for 2-[3-[(2-aminophenoxy)methyl]-5-(1,3-benzoxazol-2-yl)phenyl]-4-(9,9-dimethylfluoren-2-yl)benzonitrile?

The canonical SMILES for 2-[3-[(2-aminophenoxy)methyl]-5-(1,3-benzoxazol-2-yl)phenyl]-4-(9,9-dimethylfluoren-2-yl)benzonitrile is CC1(C)c2ccccc2-c2ccc(-c3ccc(C#N)c(-c4cc(COc5ccccc5N)cc(-c5nc6ccccc6o5)c4)c3)cc21.

What is the InChIKey of 2-[3-[(2-aminophenoxy)methyl]-5-(1,3-benzoxazol-2-yl)phenyl]-4-(9,9-dimethylfluoren-2-yl)benzonitrile?

The InChIKey is BWZQGHDLXCLLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N3O2/c1-42(2)35-10-4-3-9-32(35)33-18-17-28(23-36(33)42)27-15-16-29(24-43)34(22-27)30-19-26(25-46-39-13-7-5-11-37(39)44)20-31(21-30)41-45-38-12-6-8-14-40(38)47-41/h3-23H,25,44H2,1-2H3.

What are the key properties of 2-[3-[(2-aminophenoxy)methyl]-5-(1,3-benzoxazol-2-yl)phenyl]-4-(9,9-dimethylfluoren-2-yl)benzonitrile?

2-[3-[(2-aminophenoxy)methyl]-5-(1,3-benzoxazol-2-yl)phenyl]-4-(9,9-dimethylfluoren-2-yl)benzonitrile has a molecular weight of 609.73 g/mol, XLogP of 10.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2-aminophenoxy)methyl]-5-(1,3-benzoxazol-2-yl)phenyl]-4-(9,9-dimethylfluoren-2-yl)benzonitrile is sourced from PubChem (CID 167132248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).