6-[7-(methylideneamino)-6-[(Z)-prop-1-enyl]spiro[cyclopenta[b]pyridine-5,9'-thioxanthene]-3'-yl]-9-phenylcarbazole-3-carbonitrile

C43H28N4S — CID 146655527

About 6-[7-(methylideneamino)-6-[(Z)-prop-1-enyl]spiro[cyclopenta[b]pyridine-5,9'-thioxanthene]-3'-yl]-9-phenylcarbazole-3-carbonitrile

6-[7-(methylideneamino)-6-[(Z)-prop-1-enyl]spiro[cyclopenta[b]pyridine-5,9'-thioxanthene]-3'-yl]-9-phenylcarbazole-3-carbonitrile (PubChem CID 146655527) has the molecular formula C43H28N4S and a molecular weight of 632.79 g/mol. Its IUPAC name is 6-[7-(methylideneamino)-6-[(Z)-prop-1-enyl]spiro[cyclopenta[b]pyridine-5,9'-thioxanthene]-3'-yl]-9-phenylcarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[7-(methylideneamino)-6-[(Z)-prop-1-enyl]spiro[cyclopenta[b]pyridine-5,9'-thioxanthene]-3'-yl]-9-phenylcarbazole-3-carbonitrile
• PubChem CID: 146655527
• Molecular Formula: C43H28N4S
• Molecular Weight: 632.79 g/mol
• Exact Mass: 632.20
• IUPAC Name: 6-[7-(methylideneamino)-6-[(Z)-prop-1-enyl]spiro[cyclopenta[b]pyridine-5,9'-thioxanthene]-3'-yl]-9-phenylcarbazole-3-carbonitrile
• SMILES: C=NC1=C(/C=C\C)C2(c3ccccc3Sc3cc(-c4ccc5c(c4)c4cc(C#N)ccc4n5-c4ccccc4)ccc32)c2cccnc21
• InChI: InChI=1S/C43H28N4S/c1-3-10-35-41(45-2)42-36(14-9-22-46-42)43(35)33-13-7-8-15-39(33)48-40-25-29(17-19-34(40)43)28-18-21-38-32(24-28)31-23-27(26-44)16-20-37(31)47(38)30-11-5-4-6-12-30/h3-25H,2H2,1H3/b10-3-
• InChIKey: JLKIFJZCNSMTLK-KMKOMSMNSA-N
• XLogP: 10.52
• TPSA: 53.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.79
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[7-(methylideneamino)-6-[(Z)-prop-1-enyl]spiro[cyclopenta[b]pyridine-5,9'-thioxanthene]-3'-yl]-9-phenylcarbazole-3-carbonitrile?

The IUPAC name of 6-[7-(methylideneamino)-6-[(Z)-prop-1-enyl]spiro[cyclopenta[b]pyridine-5,9'-thioxanthene]-3'-yl]-9-phenylcarbazole-3-carbonitrile (CID 146655527) is 6-[7-(methylideneamino)-6-[(Z)-prop-1-enyl]spiro[cyclopenta[b]pyridine-5,9'-thioxanthene]-3'-yl]-9-phenylcarbazole-3-carbonitrile.

What is the SMILES notation for 6-[7-(methylideneamino)-6-[(Z)-prop-1-enyl]spiro[cyclopenta[b]pyridine-5,9'-thioxanthene]-3'-yl]-9-phenylcarbazole-3-carbonitrile?

The canonical SMILES for 6-[7-(methylideneamino)-6-[(Z)-prop-1-enyl]spiro[cyclopenta[b]pyridine-5,9'-thioxanthene]-3'-yl]-9-phenylcarbazole-3-carbonitrile is C=NC1=C(/C=C\C)C2(c3ccccc3Sc3cc(-c4ccc5c(c4)c4cc(C#N)ccc4n5-c4ccccc4)ccc32)c2cccnc21.

What is the InChIKey of 6-[7-(methylideneamino)-6-[(Z)-prop-1-enyl]spiro[cyclopenta[b]pyridine-5,9'-thioxanthene]-3'-yl]-9-phenylcarbazole-3-carbonitrile?

The InChIKey is JLKIFJZCNSMTLK-KMKOMSMNSA-N. The full InChI is InChI=1S/C43H28N4S/c1-3-10-35-41(45-2)42-36(14-9-22-46-42)43(35)33-13-7-8-15-39(33)48-40-25-29(17-19-34(40)43)28-18-21-38-32(24-28)31-23-27(26-44)16-20-37(31)47(38)30-11-5-4-6-12-30/h3-25H,2H2,1H3/b10-3-.

What are the key properties of 6-[7-(methylideneamino)-6-[(Z)-prop-1-enyl]spiro[cyclopenta[b]pyridine-5,9'-thioxanthene]-3'-yl]-9-phenylcarbazole-3-carbonitrile?

6-[7-(methylideneamino)-6-[(Z)-prop-1-enyl]spiro[cyclopenta[b]pyridine-5,9'-thioxanthene]-3'-yl]-9-phenylcarbazole-3-carbonitrile has a molecular weight of 632.79 g/mol, XLogP of 10.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-(methylideneamino)-6-[(Z)-prop-1-enyl]spiro[cyclopenta[b]pyridine-5,9'-thioxanthene]-3'-yl]-9-phenylcarbazole-3-carbonitrile is sourced from PubChem (CID 146655527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).