7-iodo-9,9-dimethyl-2-phenyl-1,2,8,8a-tetrahydrofluorene

C21H21I — CID 70994385

IUPAC7-iodo-9,9-dimethyl-2-phenyl-1,2,8,8a-tetrahydrofluorene
SMILESCC1(C)C2=C(C=CC(c3ccccc3)C2)C2=CC=C(I)CC21
InChIInChI=1S/C21H21I/c1-21(2)19-12-15(14-6-4-3-5-7-14)8-10-17(19)18-11-9-16(22)13-20(18)21/h3-11,15,20H,12-13H2,1-2H3
InChIKeyZQTYLAADQAFIRM-UHFFFAOYSA-N
MW400.30 g/mol
LogP6.33
Rot. Bonds1

About 7-iodo-9,9-dimethyl-2-phenyl-1,2,8,8a-tetrahydrofluorene

7-iodo-9,9-dimethyl-2-phenyl-1,2,8,8a-tetrahydrofluorene (PubChem CID 70994385) has the molecular formula C21H21I and a molecular weight of 400.30 g/mol. Its IUPAC name is 7-iodo-9,9-dimethyl-2-phenyl-1,2,8,8a-tetrahydrofluorene.

Molecular Properties

Compound Name7-iodo-9,9-dimethyl-2-phenyl-1,2,8,8a-tetrahydrofluorene
PubChem CID70994385
Molecular FormulaC21H21I
Molecular Weight400.30 g/mol
Exact Mass400.07
IUPAC Name7-iodo-9,9-dimethyl-2-phenyl-1,2,8,8a-tetrahydrofluorene
SMILESCC1(C)C2=C(C=CC(c3ccccc3)C2)C2=CC=C(I)CC21
InChIInChI=1S/C21H21I/c1-21(2)19-12-15(14-6-4-3-5-7-14)8-10-17(19)18-11-9-16(22)13-20(18)21/h3-11,15,20H,12-13H2,1-2H3
InChIKeyZQTYLAADQAFIRM-UHFFFAOYSA-N
XLogP6.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.30
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-9,9-dimethyl-2-phenyl-1,2,8,8a-tetrahydrofluorene?
The IUPAC name of 7-iodo-9,9-dimethyl-2-phenyl-1,2,8,8a-tetrahydrofluorene (CID 70994385) is 7-iodo-9,9-dimethyl-2-phenyl-1,2,8,8a-tetrahydrofluorene.
What is the SMILES notation for 7-iodo-9,9-dimethyl-2-phenyl-1,2,8,8a-tetrahydrofluorene?
The canonical SMILES for 7-iodo-9,9-dimethyl-2-phenyl-1,2,8,8a-tetrahydrofluorene is CC1(C)C2=C(C=CC(c3ccccc3)C2)C2=CC=C(I)CC21.
What is the InChIKey of 7-iodo-9,9-dimethyl-2-phenyl-1,2,8,8a-tetrahydrofluorene?
The InChIKey is ZQTYLAADQAFIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21I/c1-21(2)19-12-15(14-6-4-3-5-7-14)8-10-17(19)18-11-9-16(22)13-20(18)21/h3-11,15,20H,12-13H2,1-2H3.
What are the key properties of 7-iodo-9,9-dimethyl-2-phenyl-1,2,8,8a-tetrahydrofluorene?
7-iodo-9,9-dimethyl-2-phenyl-1,2,8,8a-tetrahydrofluorene has a molecular weight of 400.30 g/mol, XLogP of 6.33, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-9,9-dimethyl-2-phenyl-1,2,8,8a-tetrahydrofluorene is sourced from PubChem (CID 70994385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).