9-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylcarbazole

C46H35NS — CID 144578886

About 9-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylcarbazole

9-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylcarbazole (PubChem CID 144578886) has the molecular formula C46H35NS and a molecular weight of 633.86 g/mol. Its IUPAC name is 9-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylcarbazole.

Molecular Properties

• Compound Name: 9-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylcarbazole
• PubChem CID: 144578886
• Molecular Formula: C46H35NS
• Molecular Weight: 633.86 g/mol
• Exact Mass: 633.25
• IUPAC Name: 9-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylcarbazole
• SMILES: C=C/C=C(\C=C/C)c1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1ccc2c(c1)-c1c(ccc3c1sc1ccccc13)C2(C)C
• InChI: InChI=1S/C46H35NS/c1-5-12-29(13-6-2)31-18-24-41-36(26-31)37-27-32(30-14-8-7-9-15-30)19-25-42(37)47(41)33-20-22-39-38(28-33)44-40(46(39,3)4)23-21-35-34-16-10-11-17-43(34)48-45(35)44/h5-28H,1H2,2-4H3/b13-6-,29-12+
• InChIKey: VEGNWDXOWBAOBS-LENMGJOKSA-N
• XLogP: 13.27
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.86
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylcarbazole?

The IUPAC name of 9-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylcarbazole (CID 144578886) is 9-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylcarbazole.

What is the SMILES notation for 9-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylcarbazole?

The canonical SMILES for 9-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylcarbazole is C=C/C=C(\C=C/C)c1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1ccc2c(c1)-c1c(ccc3c1sc1ccccc13)C2(C)C.

What is the InChIKey of 9-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylcarbazole?

The InChIKey is VEGNWDXOWBAOBS-LENMGJOKSA-N. The full InChI is InChI=1S/C46H35NS/c1-5-12-29(13-6-2)31-18-24-41-36(26-31)37-27-32(30-14-8-7-9-15-30)19-25-42(37)47(41)33-20-22-39-38(28-33)44-40(46(39,3)4)23-21-35-34-16-10-11-17-43(34)48-45(35)44/h5-28H,1H2,2-4H3/b13-6-,29-12+.

What are the key properties of 9-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylcarbazole?

9-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylcarbazole has a molecular weight of 633.86 g/mol, XLogP of 13.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylcarbazole is sourced from PubChem (CID 144578886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).