2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-iodo-9,9-dimethyl-3,4-dihydrofluorene

C22H23I — CID 89161558

IUPAC2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-iodo-9,9-dimethyl-3,4-dihydrofluorene
SMILESC=C(/C=C\C=C/C)C1=CC2=C(CC1)c1ccc(I)cc1C2(C)C
InChIInChI=1S/C22H23I/c1-5-6-7-8-15(2)16-9-11-18-19-12-10-17(23)14-21(19)22(3,4)20(18)13-16/h5-8,10,12-14H,2,9,11H2,1,3-4H3/b6-5-,8-7-
InChIKeyGOSRUROKNQVEEQ-ISTTXYCBSA-N
MW414.33 g/mol
LogP6.74
Rot. Bonds3

About 2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-iodo-9,9-dimethyl-3,4-dihydrofluorene

2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-iodo-9,9-dimethyl-3,4-dihydrofluorene (PubChem CID 89161558) has the molecular formula C22H23I and a molecular weight of 414.33 g/mol. Its IUPAC name is 2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-iodo-9,9-dimethyl-3,4-dihydrofluorene.

Molecular Properties

Compound Name2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-iodo-9,9-dimethyl-3,4-dihydrofluorene
PubChem CID89161558
Molecular FormulaC22H23I
Molecular Weight414.33 g/mol
Exact Mass414.08
IUPAC Name2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-iodo-9,9-dimethyl-3,4-dihydrofluorene
SMILESC=C(/C=C\C=C/C)C1=CC2=C(CC1)c1ccc(I)cc1C2(C)C
InChIInChI=1S/C22H23I/c1-5-6-7-8-15(2)16-9-11-18-19-12-10-17(23)14-21(19)22(3,4)20(18)13-16/h5-8,10,12-14H,2,9,11H2,1,3-4H3/b6-5-,8-7-
InChIKeyGOSRUROKNQVEEQ-ISTTXYCBSA-N
XLogP6.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.33
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-iodo-9,9-dimethyl-3,4-dihydrofluorene?
The IUPAC name of 2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-iodo-9,9-dimethyl-3,4-dihydrofluorene (CID 89161558) is 2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-iodo-9,9-dimethyl-3,4-dihydrofluorene.
What is the SMILES notation for 2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-iodo-9,9-dimethyl-3,4-dihydrofluorene?
The canonical SMILES for 2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-iodo-9,9-dimethyl-3,4-dihydrofluorene is C=C(/C=C\C=C/C)C1=CC2=C(CC1)c1ccc(I)cc1C2(C)C.
What is the InChIKey of 2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-iodo-9,9-dimethyl-3,4-dihydrofluorene?
The InChIKey is GOSRUROKNQVEEQ-ISTTXYCBSA-N. The full InChI is InChI=1S/C22H23I/c1-5-6-7-8-15(2)16-9-11-18-19-12-10-17(23)14-21(19)22(3,4)20(18)13-16/h5-8,10,12-14H,2,9,11H2,1,3-4H3/b6-5-,8-7-.
What are the key properties of 2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-iodo-9,9-dimethyl-3,4-dihydrofluorene?
2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-iodo-9,9-dimethyl-3,4-dihydrofluorene has a molecular weight of 414.33 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-iodo-9,9-dimethyl-3,4-dihydrofluorene is sourced from PubChem (CID 89161558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).