2-iodo-9,9-dimethyl-7-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]fluorene

C25H23I — CID 70999731

IUPAC2-iodo-9,9-dimethyl-7-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]fluorene
SMILESC/C(=C\c1ccccc1C)c1ccc2c(c1)C(C)(C)c1cc(I)ccc1-2
InChIInChI=1S/C25H23I/c1-16-7-5-6-8-18(16)13-17(2)19-9-11-21-22-12-10-20(26)15-24(22)25(3,4)23(21)14-19/h5-15H,1-4H3/b17-13+
InChIKeyMRPGBMROXNHGJI-GHRIWEEISA-N
MW450.36 g/mol
LogP7.47
Rot. Bonds2

About 2-iodo-9,9-dimethyl-7-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]fluorene

2-iodo-9,9-dimethyl-7-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]fluorene (PubChem CID 70999731) has the molecular formula C25H23I and a molecular weight of 450.36 g/mol. Its IUPAC name is 2-iodo-9,9-dimethyl-7-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]fluorene.

Molecular Properties

Compound Name2-iodo-9,9-dimethyl-7-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]fluorene
PubChem CID70999731
Molecular FormulaC25H23I
Molecular Weight450.36 g/mol
Exact Mass450.08
IUPAC Name2-iodo-9,9-dimethyl-7-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]fluorene
SMILESC/C(=C\c1ccccc1C)c1ccc2c(c1)C(C)(C)c1cc(I)ccc1-2
InChIInChI=1S/C25H23I/c1-16-7-5-6-8-18(16)13-17(2)19-9-11-21-22-12-10-20(26)15-24(22)25(3,4)23(21)14-19/h5-15H,1-4H3/b17-13+
InChIKeyMRPGBMROXNHGJI-GHRIWEEISA-N
XLogP7.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-9,9-dimethyl-7-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]fluorene?
The IUPAC name of 2-iodo-9,9-dimethyl-7-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]fluorene (CID 70999731) is 2-iodo-9,9-dimethyl-7-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]fluorene.
What is the SMILES notation for 2-iodo-9,9-dimethyl-7-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]fluorene?
The canonical SMILES for 2-iodo-9,9-dimethyl-7-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]fluorene is C/C(=C\c1ccccc1C)c1ccc2c(c1)C(C)(C)c1cc(I)ccc1-2.
What is the InChIKey of 2-iodo-9,9-dimethyl-7-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]fluorene?
The InChIKey is MRPGBMROXNHGJI-GHRIWEEISA-N. The full InChI is InChI=1S/C25H23I/c1-16-7-5-6-8-18(16)13-17(2)19-9-11-21-22-12-10-20(26)15-24(22)25(3,4)23(21)14-19/h5-15H,1-4H3/b17-13+.
What are the key properties of 2-iodo-9,9-dimethyl-7-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]fluorene?
2-iodo-9,9-dimethyl-7-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]fluorene has a molecular weight of 450.36 g/mol, XLogP of 7.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-9,9-dimethyl-7-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]fluorene is sourced from PubChem (CID 70999731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).