4-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-phenylaniline

C56H40N2S — CID 145290995

About 4-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-phenylaniline

4-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-phenylaniline (PubChem CID 145290995) has the molecular formula C56H40N2S and a molecular weight of 773.02 g/mol. Its IUPAC name is 4-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-phenylaniline.

Molecular Properties

• Compound Name: 4-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-phenylaniline
• PubChem CID: 145290995
• Molecular Formula: C56H40N2S
• Molecular Weight: 773.02 g/mol
• Exact Mass: 772.29
• IUPAC Name: 4-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-phenylaniline
• SMILES: C#C/C=C\C(=C/C)N(c1ccccc1)c1ccc(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3c(N4C5=C(CCC=C5)Sc5ccccc54)cccc32)cc1
• InChI: InChI=1S/C56H40N2S/c1-3-5-18-40(4-2)57(41-19-7-6-8-20-41)42-34-31-38(32-35-42)39-33-36-44-43-21-9-11-23-46(43)56(49(44)37-39)47-24-12-10-22-45(47)55-48(56)25-17-28-52(55)58-50-26-13-15-29-53(50)59-54-30-16-14-27-51(54)58/h1,4-15,17-29,31-37H,16,30H2,2H3/b18-5-,40-4+
• InChIKey: XUTOVUKJWKGLRW-QREBBAKCSA-N
• XLogP: 14.73
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.02
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-phenylaniline?

The IUPAC name of 4-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-phenylaniline (CID 145290995) is 4-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-phenylaniline.

What is the SMILES notation for 4-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-phenylaniline?

The canonical SMILES for 4-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-phenylaniline is C#C/C=C\C(=C/C)N(c1ccccc1)c1ccc(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3c(N4C5=C(CCC=C5)Sc5ccccc54)cccc32)cc1.

What is the InChIKey of 4-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-phenylaniline?

The InChIKey is XUTOVUKJWKGLRW-QREBBAKCSA-N. The full InChI is InChI=1S/C56H40N2S/c1-3-5-18-40(4-2)57(41-19-7-6-8-20-41)42-34-31-38(32-35-42)39-33-36-44-43-21-9-11-23-46(43)56(49(44)37-39)47-24-12-10-22-45(47)55-48(56)25-17-28-52(55)58-50-26-13-15-29-53(50)59-54-30-16-14-27-51(54)58/h1,4-15,17-29,31-37H,16,30H2,2H3/b18-5-,40-4+.

What are the key properties of 4-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-phenylaniline?

4-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-phenylaniline has a molecular weight of 773.02 g/mol, XLogP of 14.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-phenylaniline is sourced from PubChem (CID 145290995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).