(Z)-N'-[[4-[4-(11H-benzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]methylidene]-1-phenyl-3-(3-phenylphenyl)prop-2-ene-1,3-diimine

C55H38N2 — CID 176835008

About (Z)-N'-[[4-[4-(11H-benzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]methylidene]-1-phenyl-3-(3-phenylphenyl)prop-2-ene-1,3-diimine

(Z)-N'-[[4-[4-(11H-benzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]methylidene]-1-phenyl-3-(3-phenylphenyl)prop-2-ene-1,3-diimine (PubChem CID 176835008) has the molecular formula C55H38N2 and a molecular weight of 726.92 g/mol. Its IUPAC name is (Z)-N'-[[4-[4-(11H-benzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]methylidene]-1-phenyl-3-(3-phenylphenyl)prop-2-ene-1,3-diimine.

Molecular Properties

• Compound Name: (Z)-N'-[[4-[4-(11H-benzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]methylidene]-1-phenyl-3-(3-phenylphenyl)prop-2-ene-1,3-diimine
• PubChem CID: 176835008
• Molecular Formula: C55H38N2
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.30
• IUPAC Name: (Z)-N'-[[4-[4-(11H-benzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]methylidene]-1-phenyl-3-(3-phenylphenyl)prop-2-ene-1,3-diimine
• SMILES: [H]/N=C(/C=C(\N=C\c1ccc(-c2ccc(-c3cccc4c3Cc3c-4ccc4ccccc34)cc2)c2ccccc12)c1cccc(-c2ccccc2)c1)c1ccccc1
• InChI: InChI=1S/C55H38N2/c56-54(41-16-5-2-6-17-41)35-55(43-19-11-18-42(33-43)37-13-3-1-4-14-37)57-36-44-30-31-48(49-22-10-9-21-47(44)49)40-27-25-39(26-28-40)46-23-12-24-50-51-32-29-38-15-7-8-20-45(38)53(51)34-52(46)50/h1-33,35-36,56H,34H2/b55-35-,56-54-,57-36+
• InChIKey: VXKXFTQHGGBSLW-DJBWGDPDSA-N
• XLogP: 14.09
• TPSA: 36.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.92
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[[4-[4-(11H-benzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]methylidene]-1-phenyl-3-(3-phenylphenyl)prop-2-ene-1,3-diimine?

The IUPAC name of (Z)-N'-[[4-[4-(11H-benzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]methylidene]-1-phenyl-3-(3-phenylphenyl)prop-2-ene-1,3-diimine (CID 176835008) is (Z)-N'-[[4-[4-(11H-benzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]methylidene]-1-phenyl-3-(3-phenylphenyl)prop-2-ene-1,3-diimine.

What is the SMILES notation for (Z)-N'-[[4-[4-(11H-benzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]methylidene]-1-phenyl-3-(3-phenylphenyl)prop-2-ene-1,3-diimine?

The canonical SMILES for (Z)-N'-[[4-[4-(11H-benzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]methylidene]-1-phenyl-3-(3-phenylphenyl)prop-2-ene-1,3-diimine is [H]/N=C(/C=C(\N=C\c1ccc(-c2ccc(-c3cccc4c3Cc3c-4ccc4ccccc34)cc2)c2ccccc12)c1cccc(-c2ccccc2)c1)c1ccccc1.

What is the InChIKey of (Z)-N'-[[4-[4-(11H-benzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]methylidene]-1-phenyl-3-(3-phenylphenyl)prop-2-ene-1,3-diimine?

The InChIKey is VXKXFTQHGGBSLW-DJBWGDPDSA-N. The full InChI is InChI=1S/C55H38N2/c56-54(41-16-5-2-6-17-41)35-55(43-19-11-18-42(33-43)37-13-3-1-4-14-37)57-36-44-30-31-48(49-22-10-9-21-47(44)49)40-27-25-39(26-28-40)46-23-12-24-50-51-32-29-38-15-7-8-20-45(38)53(51)34-52(46)50/h1-33,35-36,56H,34H2/b55-35-,56-54-,57-36+.

What are the key properties of (Z)-N'-[[4-[4-(11H-benzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]methylidene]-1-phenyl-3-(3-phenylphenyl)prop-2-ene-1,3-diimine?

(Z)-N'-[[4-[4-(11H-benzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]methylidene]-1-phenyl-3-(3-phenylphenyl)prop-2-ene-1,3-diimine has a molecular weight of 726.92 g/mol, XLogP of 14.09, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N'-[[4-[4-(11H-benzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]methylidene]-1-phenyl-3-(3-phenylphenyl)prop-2-ene-1,3-diimine is sourced from PubChem (CID 176835008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).