4-(9,9-dimethyl-7-phenanthren-3-yl-10-phenylacridin-2-yl)-N,N-diphenylaniline

C53H40N2 — CID 118122536

About 4-(9,9-dimethyl-7-phenanthren-3-yl-10-phenylacridin-2-yl)-N,N-diphenylaniline

4-(9,9-dimethyl-7-phenanthren-3-yl-10-phenylacridin-2-yl)-N,N-diphenylaniline (PubChem CID 118122536) has the molecular formula C53H40N2 and a molecular weight of 704.92 g/mol. Its IUPAC name is 4-(9,9-dimethyl-7-phenanthren-3-yl-10-phenylacridin-2-yl)-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-(9,9-dimethyl-7-phenanthren-3-yl-10-phenylacridin-2-yl)-N,N-diphenylaniline
• PubChem CID: 118122536
• Molecular Formula: C53H40N2
• Molecular Weight: 704.92 g/mol
• Exact Mass: 704.32
• IUPAC Name: 4-(9,9-dimethyl-7-phenanthren-3-yl-10-phenylacridin-2-yl)-N,N-diphenylaniline
• SMILES: CC1(C)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2N(c2ccccc2)c2ccc(-c3ccc4ccc5ccccc5c4c3)cc21
• InChI: InChI=1S/C53H40N2/c1-53(2)49-35-41(37-26-30-46(31-27-37)54(43-15-6-3-7-16-43)44-17-8-4-9-18-44)28-32-51(49)55(45-19-10-5-11-20-45)52-33-29-42(36-50(52)53)40-25-24-39-23-22-38-14-12-13-21-47(38)48(39)34-40/h3-36H,1-2H3
• InChIKey: HRJWHIXRXFLMDU-UHFFFAOYSA-N
• XLogP: 14.91
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.92
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethyl-7-phenanthren-3-yl-10-phenylacridin-2-yl)-N,N-diphenylaniline?

The IUPAC name of 4-(9,9-dimethyl-7-phenanthren-3-yl-10-phenylacridin-2-yl)-N,N-diphenylaniline (CID 118122536) is 4-(9,9-dimethyl-7-phenanthren-3-yl-10-phenylacridin-2-yl)-N,N-diphenylaniline.

What is the SMILES notation for 4-(9,9-dimethyl-7-phenanthren-3-yl-10-phenylacridin-2-yl)-N,N-diphenylaniline?

The canonical SMILES for 4-(9,9-dimethyl-7-phenanthren-3-yl-10-phenylacridin-2-yl)-N,N-diphenylaniline is CC1(C)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2N(c2ccccc2)c2ccc(-c3ccc4ccc5ccccc5c4c3)cc21.

What is the InChIKey of 4-(9,9-dimethyl-7-phenanthren-3-yl-10-phenylacridin-2-yl)-N,N-diphenylaniline?

The InChIKey is HRJWHIXRXFLMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40N2/c1-53(2)49-35-41(37-26-30-46(31-27-37)54(43-15-6-3-7-16-43)44-17-8-4-9-18-44)28-32-51(49)55(45-19-10-5-11-20-45)52-33-29-42(36-50(52)53)40-25-24-39-23-22-38-14-12-13-21-47(38)48(39)34-40/h3-36H,1-2H3.

What are the key properties of 4-(9,9-dimethyl-7-phenanthren-3-yl-10-phenylacridin-2-yl)-N,N-diphenylaniline?

4-(9,9-dimethyl-7-phenanthren-3-yl-10-phenylacridin-2-yl)-N,N-diphenylaniline has a molecular weight of 704.92 g/mol, XLogP of 14.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(9,9-dimethyl-7-phenanthren-3-yl-10-phenylacridin-2-yl)-N,N-diphenylaniline is sourced from PubChem (CID 118122536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).