(Z)-3-(9H-carbazol-4-yl)-N'-[[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]methylidene]-1-phenylprop-2-ene-1,3-diimine

C51H37N3 — CID 176835178

About (Z)-3-(9H-carbazol-4-yl)-N'-[[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]methylidene]-1-phenylprop-2-ene-1,3-diimine

(Z)-3-(9H-carbazol-4-yl)-N'-[[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]methylidene]-1-phenylprop-2-ene-1,3-diimine (PubChem CID 176835178) has the molecular formula C51H37N3 and a molecular weight of 691.88 g/mol. Its IUPAC name is (Z)-3-(9H-carbazol-4-yl)-N'-[[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]methylidene]-1-phenylprop-2-ene-1,3-diimine.

Molecular Properties

• Compound Name: (Z)-3-(9H-carbazol-4-yl)-N'-[[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]methylidene]-1-phenylprop-2-ene-1,3-diimine
• PubChem CID: 176835178
• Molecular Formula: C51H37N3
• Molecular Weight: 691.88 g/mol
• Exact Mass: 691.30
• IUPAC Name: (Z)-3-(9H-carbazol-4-yl)-N'-[[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]methylidene]-1-phenylprop-2-ene-1,3-diimine
• SMILES: [H]/N=C(/C=C(\N=C\c1ccc(-c2cccc3c2C(C)(C)c2c-3ccc3ccccc23)c2ccccc12)c1cccc2[nH]c3ccccc3c12)c1ccccc1
• InChI: InChI=1S/C51H37N3/c1-51(2)49-36-18-7-6-14-32(36)26-29-41(49)40-22-12-21-39(50(40)51)38-28-27-34(35-17-8-9-19-37(35)38)31-53-47(30-44(52)33-15-4-3-5-16-33)43-23-13-25-46-48(43)42-20-10-11-24-45(42)54-46/h3-31,52,54H,1-2H3/b47-30-,52-44-,53-31+
• InChIKey: ZFWGVOOBXZZROZ-FGLAPZNISA-N
• XLogP: 13.13
• TPSA: 52.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.88
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	2
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)-3-(9H-carbazol-4-yl)-N'-[[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]methylidene]-1-phenylprop-2-ene-1,3-diimine?

The IUPAC name of (Z)-3-(9H-carbazol-4-yl)-N'-[[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]methylidene]-1-phenylprop-2-ene-1,3-diimine (CID 176835178) is (Z)-3-(9H-carbazol-4-yl)-N'-[[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]methylidene]-1-phenylprop-2-ene-1,3-diimine.

What is the SMILES notation for (Z)-3-(9H-carbazol-4-yl)-N'-[[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]methylidene]-1-phenylprop-2-ene-1,3-diimine?

The canonical SMILES for (Z)-3-(9H-carbazol-4-yl)-N'-[[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]methylidene]-1-phenylprop-2-ene-1,3-diimine is [H]/N=C(/C=C(\N=C\c1ccc(-c2cccc3c2C(C)(C)c2c-3ccc3ccccc23)c2ccccc12)c1cccc2[nH]c3ccccc3c12)c1ccccc1.

What is the InChIKey of (Z)-3-(9H-carbazol-4-yl)-N'-[[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]methylidene]-1-phenylprop-2-ene-1,3-diimine?

The InChIKey is ZFWGVOOBXZZROZ-FGLAPZNISA-N. The full InChI is InChI=1S/C51H37N3/c1-51(2)49-36-18-7-6-14-32(36)26-29-41(49)40-22-12-21-39(50(40)51)38-28-27-34(35-17-8-9-19-37(35)38)31-53-47(30-44(52)33-15-4-3-5-16-33)43-23-13-25-46-48(43)42-20-10-11-24-45(42)54-46/h3-31,52,54H,1-2H3/b47-30-,52-44-,53-31+.

What are the key properties of (Z)-3-(9H-carbazol-4-yl)-N'-[[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]methylidene]-1-phenylprop-2-ene-1,3-diimine?

(Z)-3-(9H-carbazol-4-yl)-N'-[[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]methylidene]-1-phenylprop-2-ene-1,3-diimine has a molecular weight of 691.88 g/mol, XLogP of 13.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(9H-carbazol-4-yl)-N'-[[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]methylidene]-1-phenylprop-2-ene-1,3-diimine is sourced from PubChem (CID 176835178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).