7-[4-[7-[amino(phenyl)methyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile;aniline

C45H37N3 — CID 142425005

About 7-[4-[7-[amino(phenyl)methyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile;aniline

7-[4-[7-[amino(phenyl)methyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile;aniline (PubChem CID 142425005) has the molecular formula C45H37N3 and a molecular weight of 619.81 g/mol. Its IUPAC name is 7-[4-[7-[amino(phenyl)methyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile;aniline.

Molecular Properties

• Compound Name: 7-[4-[7-[amino(phenyl)methyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile;aniline
• PubChem CID: 142425005
• Molecular Formula: C45H37N3
• Molecular Weight: 619.81 g/mol
• Exact Mass: 619.30
• IUPAC Name: 7-[4-[7-[amino(phenyl)methyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile;aniline
• SMILES: CC1(C)c2cc(-c3ccc(-c4ccc5ccc(C(N)c6ccccc6)cc5c4)cc3)ccc2-c2c(C#N)cccc21.Nc1ccccc1
• InChI: InChI=1S/C39H30N2.C6H7N/c1-39(2)35-10-6-9-32(24-40)37(35)34-20-19-30(23-36(34)39)26-13-11-25(12-14-26)29-17-15-27-16-18-31(22-33(27)21-29)38(41)28-7-4-3-5-8-28;7-6-4-2-1-3-5-6/h3-23,38H,41H2,1-2H3;1-5H,7H2
• InChIKey: SJMCEEFSMUREQK-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 75.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.81
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[7-[amino(phenyl)methyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile;aniline?

The IUPAC name of 7-[4-[7-[amino(phenyl)methyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile;aniline (CID 142425005) is 7-[4-[7-[amino(phenyl)methyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile;aniline.

What is the SMILES notation for 7-[4-[7-[amino(phenyl)methyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile;aniline?

The canonical SMILES for 7-[4-[7-[amino(phenyl)methyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile;aniline is CC1(C)c2cc(-c3ccc(-c4ccc5ccc(C(N)c6ccccc6)cc5c4)cc3)ccc2-c2c(C#N)cccc21.Nc1ccccc1.

What is the InChIKey of 7-[4-[7-[amino(phenyl)methyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile;aniline?

The InChIKey is SJMCEEFSMUREQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N2.C6H7N/c1-39(2)35-10-6-9-32(24-40)37(35)34-20-19-30(23-36(34)39)26-13-11-25(12-14-26)29-17-15-27-16-18-31(22-33(27)21-29)38(41)28-7-4-3-5-8-28;7-6-4-2-1-3-5-6/h3-23,38H,41H2,1-2H3;1-5H,7H2.

What are the key properties of 7-[4-[7-[amino(phenyl)methyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile;aniline?

7-[4-[7-[amino(phenyl)methyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile;aniline has a molecular weight of 619.81 g/mol, XLogP of 10.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[7-[amino(phenyl)methyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile;aniline is sourced from PubChem (CID 142425005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).