4-phenyl-N-[(1E,3E,5Z)-4-phenyl-6-(2'-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-6-yl)hexa-1,3,5-trienyl]aniline

C59H41N — CID 145144933

About 4-phenyl-N-[(1E,3E,5Z)-4-phenyl-6-(2'-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-6-yl)hexa-1,3,5-trienyl]aniline

4-phenyl-N-[(1E,3E,5Z)-4-phenyl-6-(2'-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-6-yl)hexa-1,3,5-trienyl]aniline (PubChem CID 145144933) has the molecular formula C59H41N and a molecular weight of 763.98 g/mol. Its IUPAC name is 4-phenyl-N-[(1E,3E,5Z)-4-phenyl-6-(2'-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-6-yl)hexa-1,3,5-trienyl]aniline.

Molecular Properties

• Compound Name: 4-phenyl-N-[(1E,3E,5Z)-4-phenyl-6-(2'-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-6-yl)hexa-1,3,5-trienyl]aniline
• PubChem CID: 145144933
• Molecular Formula: C59H41N
• Molecular Weight: 763.98 g/mol
• Exact Mass: 763.32
• IUPAC Name: 4-phenyl-N-[(1E,3E,5Z)-4-phenyl-6-(2'-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-6-yl)hexa-1,3,5-trienyl]aniline
• SMILES: C(=C\c1cccc2cc3c(cc12)-c1ccccc1C31c2ccccc2-c2ccc(-c3ccccc3)cc21)\C(=C/C=C/Nc1ccc(-c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C59H41N/c1-4-16-41(17-5-1)44(24-15-37-60-49-34-31-45(32-35-49)42-18-6-2-7-19-42)29-30-46-22-14-23-48-39-58-54(40-53(46)48)51-26-11-13-28-56(51)59(58)55-27-12-10-25-50(55)52-36-33-47(38-57(52)59)43-20-8-3-9-21-43/h1-40,60H/b30-29-,37-15+,44-24+
• InChIKey: QQXDPKJJZXGXEI-LTVRGKLUSA-N
• XLogP: 15.24
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.98
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[(1E,3E,5Z)-4-phenyl-6-(2'-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-6-yl)hexa-1,3,5-trienyl]aniline?

The IUPAC name of 4-phenyl-N-[(1E,3E,5Z)-4-phenyl-6-(2'-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-6-yl)hexa-1,3,5-trienyl]aniline (CID 145144933) is 4-phenyl-N-[(1E,3E,5Z)-4-phenyl-6-(2'-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-6-yl)hexa-1,3,5-trienyl]aniline.

What is the SMILES notation for 4-phenyl-N-[(1E,3E,5Z)-4-phenyl-6-(2'-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-6-yl)hexa-1,3,5-trienyl]aniline?

The canonical SMILES for 4-phenyl-N-[(1E,3E,5Z)-4-phenyl-6-(2'-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-6-yl)hexa-1,3,5-trienyl]aniline is C(=C\c1cccc2cc3c(cc12)-c1ccccc1C31c2ccccc2-c2ccc(-c3ccccc3)cc21)\C(=C/C=C/Nc1ccc(-c2ccccc2)cc1)c1ccccc1.

What is the InChIKey of 4-phenyl-N-[(1E,3E,5Z)-4-phenyl-6-(2'-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-6-yl)hexa-1,3,5-trienyl]aniline?

The InChIKey is QQXDPKJJZXGXEI-LTVRGKLUSA-N. The full InChI is InChI=1S/C59H41N/c1-4-16-41(17-5-1)44(24-15-37-60-49-34-31-45(32-35-49)42-18-6-2-7-19-42)29-30-46-22-14-23-48-39-58-54(40-53(46)48)51-26-11-13-28-56(51)59(58)55-27-12-10-25-50(55)52-36-33-47(38-57(52)59)43-20-8-3-9-21-43/h1-40,60H/b30-29-,37-15+,44-24+.

What are the key properties of 4-phenyl-N-[(1E,3E,5Z)-4-phenyl-6-(2'-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-6-yl)hexa-1,3,5-trienyl]aniline?

4-phenyl-N-[(1E,3E,5Z)-4-phenyl-6-(2'-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-6-yl)hexa-1,3,5-trienyl]aniline has a molecular weight of 763.98 g/mol, XLogP of 15.24, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-N-[(1E,3E,5Z)-4-phenyl-6-(2'-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-6-yl)hexa-1,3,5-trienyl]aniline is sourced from PubChem (CID 145144933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).