7-[(E,1E)-1-(4-iodocyclohexa-2,4-dien-1-ylidene)pent-2-en-4-yn-2-yl]-9,9-dimethyl-3,4-dihydrofluorene

C26H23I — CID 89177070

IUPAC7-[(E,1E)-1-(4-iodocyclohexa-2,4-dien-1-ylidene)pent-2-en-4-yn-2-yl]-9,9-dimethyl-3,4-dihydrofluorene
SMILESC#C/C=C(\C=C1\C=CC(I)=CC1)c1ccc2c(c1)C(C)(C)C1=C2CCC=C1
InChIInChI=1S/C26H23I/c1-4-7-19(16-18-10-13-21(27)14-11-18)20-12-15-23-22-8-5-6-9-24(22)26(2,3)25(23)17-20/h1,6-7,9-10,12-17H,5,8,11H2,2-3H3/b18-16-,19-7+
InChIKeyQXWARVMTHQZRTF-HOQTXEPBSA-N
MW462.37 g/mol
LogP7.30
Rot. Bonds2

About 7-[(E,1E)-1-(4-iodocyclohexa-2,4-dien-1-ylidene)pent-2-en-4-yn-2-yl]-9,9-dimethyl-3,4-dihydrofluorene

7-[(E,1E)-1-(4-iodocyclohexa-2,4-dien-1-ylidene)pent-2-en-4-yn-2-yl]-9,9-dimethyl-3,4-dihydrofluorene (PubChem CID 89177070) has the molecular formula C26H23I and a molecular weight of 462.37 g/mol. Its IUPAC name is 7-[(E,1E)-1-(4-iodocyclohexa-2,4-dien-1-ylidene)pent-2-en-4-yn-2-yl]-9,9-dimethyl-3,4-dihydrofluorene.

Molecular Properties

Compound Name7-[(E,1E)-1-(4-iodocyclohexa-2,4-dien-1-ylidene)pent-2-en-4-yn-2-yl]-9,9-dimethyl-3,4-dihydrofluorene
PubChem CID89177070
Molecular FormulaC26H23I
Molecular Weight462.37 g/mol
Exact Mass462.08
IUPAC Name7-[(E,1E)-1-(4-iodocyclohexa-2,4-dien-1-ylidene)pent-2-en-4-yn-2-yl]-9,9-dimethyl-3,4-dihydrofluorene
SMILESC#C/C=C(\C=C1\C=CC(I)=CC1)c1ccc2c(c1)C(C)(C)C1=C2CCC=C1
InChIInChI=1S/C26H23I/c1-4-7-19(16-18-10-13-21(27)14-11-18)20-12-15-23-22-8-5-6-9-24(22)26(2,3)25(23)17-20/h1,6-7,9-10,12-17H,5,8,11H2,2-3H3/b18-16-,19-7+
InChIKeyQXWARVMTHQZRTF-HOQTXEPBSA-N
XLogP7.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.37
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(E,1E)-1-(4-iodocyclohexa-2,4-dien-1-ylidene)pent-2-en-4-yn-2-yl]-9,9-dimethyl-3,4-dihydrofluorene?
The IUPAC name of 7-[(E,1E)-1-(4-iodocyclohexa-2,4-dien-1-ylidene)pent-2-en-4-yn-2-yl]-9,9-dimethyl-3,4-dihydrofluorene (CID 89177070) is 7-[(E,1E)-1-(4-iodocyclohexa-2,4-dien-1-ylidene)pent-2-en-4-yn-2-yl]-9,9-dimethyl-3,4-dihydrofluorene.
What is the SMILES notation for 7-[(E,1E)-1-(4-iodocyclohexa-2,4-dien-1-ylidene)pent-2-en-4-yn-2-yl]-9,9-dimethyl-3,4-dihydrofluorene?
The canonical SMILES for 7-[(E,1E)-1-(4-iodocyclohexa-2,4-dien-1-ylidene)pent-2-en-4-yn-2-yl]-9,9-dimethyl-3,4-dihydrofluorene is C#C/C=C(\C=C1\C=CC(I)=CC1)c1ccc2c(c1)C(C)(C)C1=C2CCC=C1.
What is the InChIKey of 7-[(E,1E)-1-(4-iodocyclohexa-2,4-dien-1-ylidene)pent-2-en-4-yn-2-yl]-9,9-dimethyl-3,4-dihydrofluorene?
The InChIKey is QXWARVMTHQZRTF-HOQTXEPBSA-N. The full InChI is InChI=1S/C26H23I/c1-4-7-19(16-18-10-13-21(27)14-11-18)20-12-15-23-22-8-5-6-9-24(22)26(2,3)25(23)17-20/h1,6-7,9-10,12-17H,5,8,11H2,2-3H3/b18-16-,19-7+.
What are the key properties of 7-[(E,1E)-1-(4-iodocyclohexa-2,4-dien-1-ylidene)pent-2-en-4-yn-2-yl]-9,9-dimethyl-3,4-dihydrofluorene?
7-[(E,1E)-1-(4-iodocyclohexa-2,4-dien-1-ylidene)pent-2-en-4-yn-2-yl]-9,9-dimethyl-3,4-dihydrofluorene has a molecular weight of 462.37 g/mol, XLogP of 7.30, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E,1E)-1-(4-iodocyclohexa-2,4-dien-1-ylidene)pent-2-en-4-yn-2-yl]-9,9-dimethyl-3,4-dihydrofluorene is sourced from PubChem (CID 89177070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).