(Z)-N'-[[4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]naphthalen-1-yl]methylidene]-3-naphthalen-1-yl-1-phenylprop-2-ene-1,3-diimine

C55H40N2 — CID 176834698

About (Z)-N'-[[4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]naphthalen-1-yl]methylidene]-3-naphthalen-1-yl-1-phenylprop-2-ene-1,3-diimine

(Z)-N'-[[4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]naphthalen-1-yl]methylidene]-3-naphthalen-1-yl-1-phenylprop-2-ene-1,3-diimine (PubChem CID 176834698) has the molecular formula C55H40N2 and a molecular weight of 728.94 g/mol. Its IUPAC name is (Z)-N'-[[4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]naphthalen-1-yl]methylidene]-3-naphthalen-1-yl-1-phenylprop-2-ene-1,3-diimine.

Molecular Properties

• Compound Name: (Z)-N'-[[4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]naphthalen-1-yl]methylidene]-3-naphthalen-1-yl-1-phenylprop-2-ene-1,3-diimine
• PubChem CID: 176834698
• Molecular Formula: C55H40N2
• Molecular Weight: 728.94 g/mol
• Exact Mass: 728.32
• IUPAC Name: (Z)-N'-[[4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]naphthalen-1-yl]methylidene]-3-naphthalen-1-yl-1-phenylprop-2-ene-1,3-diimine
• SMILES: [H]/N=C(/C=C(\N=C\c1ccc(-c2ccc(-c3ccc4c(c3)-c3ccc5ccccc5c3C4(C)C)cc2)c2ccccc12)c1cccc2ccccc12)c1ccccc1
• InChI: InChI=1S/C55H40N2/c1-55(2)51-32-29-41(33-50(51)49-31-27-38-14-7-9-20-46(38)54(49)55)36-23-25-39(26-24-36)45-30-28-42(44-19-10-11-21-47(44)45)35-57-53(34-52(56)40-15-4-3-5-16-40)48-22-12-17-37-13-6-8-18-43(37)48/h3-35,56H,1-2H3/b53-34-,56-52-,57-35+
• InChIKey: HLLOKQFXRLPCHM-KIHXACGESA-N
• XLogP: 14.31
• TPSA: 36.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.94
LogP ≤ 5	14.31
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-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]naphthalen-1-yl]methylidene]-3-naphthalen-1-yl-1-phenylprop-2-ene-1,3-diimine?

The IUPAC name of (Z)-N'-[[4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]naphthalen-1-yl]methylidene]-3-naphthalen-1-yl-1-phenylprop-2-ene-1,3-diimine (CID 176834698) is (Z)-N'-[[4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]naphthalen-1-yl]methylidene]-3-naphthalen-1-yl-1-phenylprop-2-ene-1,3-diimine.

What is the SMILES notation for (Z)-N'-[[4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]naphthalen-1-yl]methylidene]-3-naphthalen-1-yl-1-phenylprop-2-ene-1,3-diimine?

The canonical SMILES for (Z)-N'-[[4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]naphthalen-1-yl]methylidene]-3-naphthalen-1-yl-1-phenylprop-2-ene-1,3-diimine is [H]/N=C(/C=C(\N=C\c1ccc(-c2ccc(-c3ccc4c(c3)-c3ccc5ccccc5c3C4(C)C)cc2)c2ccccc12)c1cccc2ccccc12)c1ccccc1.

What is the InChIKey of (Z)-N'-[[4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]naphthalen-1-yl]methylidene]-3-naphthalen-1-yl-1-phenylprop-2-ene-1,3-diimine?

The InChIKey is HLLOKQFXRLPCHM-KIHXACGESA-N. The full InChI is InChI=1S/C55H40N2/c1-55(2)51-32-29-41(33-50(51)49-31-27-38-14-7-9-20-46(38)54(49)55)36-23-25-39(26-24-36)45-30-28-42(44-19-10-11-21-47(44)45)35-57-53(34-52(56)40-15-4-3-5-16-40)48-22-12-17-37-13-6-8-18-43(37)48/h3-35,56H,1-2H3/b53-34-,56-52-,57-35+.

What are the key properties of (Z)-N'-[[4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]naphthalen-1-yl]methylidene]-3-naphthalen-1-yl-1-phenylprop-2-ene-1,3-diimine?

(Z)-N'-[[4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]naphthalen-1-yl]methylidene]-3-naphthalen-1-yl-1-phenylprop-2-ene-1,3-diimine has a molecular weight of 728.94 g/mol, XLogP of 14.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N'-[[4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]naphthalen-1-yl]methylidene]-3-naphthalen-1-yl-1-phenylprop-2-ene-1,3-diimine is sourced from PubChem (CID 176834698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).