1-[9,9-dimethyl-6'-(3-phenylcyclohexa-1,3-dien-1-yl)spiro[anthracene-10,9'-fluorene]-4'-yl]-N-[(Z)-1,3-diphenylprop-1-enyl]methanimine

C56H45N — CID 142480326

About 1-[9,9-dimethyl-6'-(3-phenylcyclohexa-1,3-dien-1-yl)spiro[anthracene-10,9'-fluorene]-4'-yl]-N-[(Z)-1,3-diphenylprop-1-enyl]methanimine

1-[9,9-dimethyl-6'-(3-phenylcyclohexa-1,3-dien-1-yl)spiro[anthracene-10,9'-fluorene]-4'-yl]-N-[(Z)-1,3-diphenylprop-1-enyl]methanimine (PubChem CID 142480326) has the molecular formula C56H45N and a molecular weight of 731.98 g/mol. Its IUPAC name is 1-[9,9-dimethyl-6'-(3-phenylcyclohexa-1,3-dien-1-yl)spiro[anthracene-10,9'-fluorene]-4'-yl]-N-[(Z)-1,3-diphenylprop-1-enyl]methanimine.

Molecular Properties

• Compound Name: 1-[9,9-dimethyl-6'-(3-phenylcyclohexa-1,3-dien-1-yl)spiro[anthracene-10,9'-fluorene]-4'-yl]-N-[(Z)-1,3-diphenylprop-1-enyl]methanimine
• PubChem CID: 142480326
• Molecular Formula: C56H45N
• Molecular Weight: 731.98 g/mol
• Exact Mass: 731.36
• IUPAC Name: 1-[9,9-dimethyl-6'-(3-phenylcyclohexa-1,3-dien-1-yl)spiro[anthracene-10,9'-fluorene]-4'-yl]-N-[(Z)-1,3-diphenylprop-1-enyl]methanimine
• SMILES: CC1(C)c2ccccc2C2(c3ccc(C4=CC(c5ccccc5)=CCC4)cc3-c3c(/C=N\C(=C/Cc4ccccc4)c4ccccc4)cccc32)c2ccccc21
• InChI: InChI=1S/C56H45N/c1-55(2)48-27-12-14-29-50(48)56(51-30-15-13-28-49(51)55)47-34-33-44(43-25-16-24-42(36-43)40-20-8-4-9-21-40)37-46(47)54-45(26-17-31-52(54)56)38-57-53(41-22-10-5-11-23-41)35-32-39-18-6-3-7-19-39/h3-15,17-24,26-31,33-38H,16,25,32H2,1-2H3/b53-35-,57-38-
• InChIKey: ZIODZOXRMLTOHY-DFKQSVNSSA-N
• XLogP: 13.65
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.98
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[9,9-dimethyl-6'-(3-phenylcyclohexa-1,3-dien-1-yl)spiro[anthracene-10,9'-fluorene]-4'-yl]-N-[(Z)-1,3-diphenylprop-1-enyl]methanimine?

The IUPAC name of 1-[9,9-dimethyl-6'-(3-phenylcyclohexa-1,3-dien-1-yl)spiro[anthracene-10,9'-fluorene]-4'-yl]-N-[(Z)-1,3-diphenylprop-1-enyl]methanimine (CID 142480326) is 1-[9,9-dimethyl-6'-(3-phenylcyclohexa-1,3-dien-1-yl)spiro[anthracene-10,9'-fluorene]-4'-yl]-N-[(Z)-1,3-diphenylprop-1-enyl]methanimine.

What is the SMILES notation for 1-[9,9-dimethyl-6'-(3-phenylcyclohexa-1,3-dien-1-yl)spiro[anthracene-10,9'-fluorene]-4'-yl]-N-[(Z)-1,3-diphenylprop-1-enyl]methanimine?

The canonical SMILES for 1-[9,9-dimethyl-6'-(3-phenylcyclohexa-1,3-dien-1-yl)spiro[anthracene-10,9'-fluorene]-4'-yl]-N-[(Z)-1,3-diphenylprop-1-enyl]methanimine is CC1(C)c2ccccc2C2(c3ccc(C4=CC(c5ccccc5)=CCC4)cc3-c3c(/C=N\C(=C/Cc4ccccc4)c4ccccc4)cccc32)c2ccccc21.

What is the InChIKey of 1-[9,9-dimethyl-6'-(3-phenylcyclohexa-1,3-dien-1-yl)spiro[anthracene-10,9'-fluorene]-4'-yl]-N-[(Z)-1,3-diphenylprop-1-enyl]methanimine?

The InChIKey is ZIODZOXRMLTOHY-DFKQSVNSSA-N. The full InChI is InChI=1S/C56H45N/c1-55(2)48-27-12-14-29-50(48)56(51-30-15-13-28-49(51)55)47-34-33-44(43-25-16-24-42(36-43)40-20-8-4-9-21-40)37-46(47)54-45(26-17-31-52(54)56)38-57-53(41-22-10-5-11-23-41)35-32-39-18-6-3-7-19-39/h3-15,17-24,26-31,33-38H,16,25,32H2,1-2H3/b53-35-,57-38-.

What are the key properties of 1-[9,9-dimethyl-6'-(3-phenylcyclohexa-1,3-dien-1-yl)spiro[anthracene-10,9'-fluorene]-4'-yl]-N-[(Z)-1,3-diphenylprop-1-enyl]methanimine?

1-[9,9-dimethyl-6'-(3-phenylcyclohexa-1,3-dien-1-yl)spiro[anthracene-10,9'-fluorene]-4'-yl]-N-[(Z)-1,3-diphenylprop-1-enyl]methanimine has a molecular weight of 731.98 g/mol, XLogP of 13.65, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9,9-dimethyl-6'-(3-phenylcyclohexa-1,3-dien-1-yl)spiro[anthracene-10,9'-fluorene]-4'-yl]-N-[(Z)-1,3-diphenylprop-1-enyl]methanimine is sourced from PubChem (CID 142480326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).