2-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-7-iodo-9,9-dimethylfluorene

C26H27I — CID 70994305

About 2-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-7-iodo-9,9-dimethylfluorene

2-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-7-iodo-9,9-dimethylfluorene (PubChem CID 70994305) has the molecular formula C26H27I and a molecular weight of 466.41 g/mol. Its IUPAC name is 2-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-7-iodo-9,9-dimethylfluorene.

Molecular Properties

• Compound Name: 2-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-7-iodo-9,9-dimethylfluorene
• PubChem CID: 70994305
• Molecular Formula: C26H27I
• Molecular Weight: 466.41 g/mol
• Exact Mass: 466.12
• IUPAC Name: 2-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-7-iodo-9,9-dimethylfluorene
• SMILES: C/C=C\C1=C(c2ccc3c(c2)C(C)(C)c2cc(I)ccc2-3)C=CCC1CC
• InChI: InChI=1S/C26H27I/c1-5-8-20-17(6-2)9-7-10-21(20)18-11-13-22-23-14-12-19(27)16-25(23)26(3,4)24(22)15-18/h5,7-8,10-17H,6,9H2,1-4H3/b8-5-
• InChIKey: FHLGERLYSNUSSN-YVMONPNESA-N
• XLogP: 7.91
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.41
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-7-iodo-9,9-dimethylfluorene?

The IUPAC name of 2-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-7-iodo-9,9-dimethylfluorene (CID 70994305) is 2-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-7-iodo-9,9-dimethylfluorene.

What is the SMILES notation for 2-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-7-iodo-9,9-dimethylfluorene?

The canonical SMILES for 2-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-7-iodo-9,9-dimethylfluorene is C/C=C\C1=C(c2ccc3c(c2)C(C)(C)c2cc(I)ccc2-3)C=CCC1CC.

What is the InChIKey of 2-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-7-iodo-9,9-dimethylfluorene?

The InChIKey is FHLGERLYSNUSSN-YVMONPNESA-N. The full InChI is InChI=1S/C26H27I/c1-5-8-20-17(6-2)9-7-10-21(20)18-11-13-22-23-14-12-19(27)16-25(23)26(3,4)24(22)15-18/h5,7-8,10-17H,6,9H2,1-4H3/b8-5-.

What are the key properties of 2-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-7-iodo-9,9-dimethylfluorene?

2-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-7-iodo-9,9-dimethylfluorene has a molecular weight of 466.41 g/mol, XLogP of 7.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-7-iodo-9,9-dimethylfluorene is sourced from PubChem (CID 70994305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).