7-[(1Z,2Z)-1-cyclohexa-2,4-dien-1-ylidene-4-iodopenta-2,4-dienyl]-9,9-dimethyl-4a,9a-dihydrofluorene

C26H25I — CID 89176965

IUPAC7-[(1Z,2Z)-1-cyclohexa-2,4-dien-1-ylidene-4-iodopenta-2,4-dienyl]-9,9-dimethyl-4a,9a-dihydrofluorene
SMILESC=C(I)/C=C\C(=C1\C=CC=CC1)c1ccc2c(c1)C(C)(C)C1C=CC=CC21
InChIInChI=1S/C26H25I/c1-18(27)13-15-21(19-9-5-4-6-10-19)20-14-16-23-22-11-7-8-12-24(22)26(2,3)25(23)17-20/h4-9,11-17,22,24H,1,10H2,2-3H3/b15-13-,21-19+
InChIKeyXRUPWMLOBKXYKZ-FYKPUOOOSA-N
MW464.39 g/mol
LogP7.58
Rot. Bonds3

About 7-[(1Z,2Z)-1-cyclohexa-2,4-dien-1-ylidene-4-iodopenta-2,4-dienyl]-9,9-dimethyl-4a,9a-dihydrofluorene

7-[(1Z,2Z)-1-cyclohexa-2,4-dien-1-ylidene-4-iodopenta-2,4-dienyl]-9,9-dimethyl-4a,9a-dihydrofluorene (PubChem CID 89176965) has the molecular formula C26H25I and a molecular weight of 464.39 g/mol. Its IUPAC name is 7-[(1Z,2Z)-1-cyclohexa-2,4-dien-1-ylidene-4-iodopenta-2,4-dienyl]-9,9-dimethyl-4a,9a-dihydrofluorene.

Molecular Properties

Compound Name7-[(1Z,2Z)-1-cyclohexa-2,4-dien-1-ylidene-4-iodopenta-2,4-dienyl]-9,9-dimethyl-4a,9a-dihydrofluorene
PubChem CID89176965
Molecular FormulaC26H25I
Molecular Weight464.39 g/mol
Exact Mass464.10
IUPAC Name7-[(1Z,2Z)-1-cyclohexa-2,4-dien-1-ylidene-4-iodopenta-2,4-dienyl]-9,9-dimethyl-4a,9a-dihydrofluorene
SMILESC=C(I)/C=C\C(=C1\C=CC=CC1)c1ccc2c(c1)C(C)(C)C1C=CC=CC21
InChIInChI=1S/C26H25I/c1-18(27)13-15-21(19-9-5-4-6-10-19)20-14-16-23-22-11-7-8-12-24(22)26(2,3)25(23)17-20/h4-9,11-17,22,24H,1,10H2,2-3H3/b15-13-,21-19+
InChIKeyXRUPWMLOBKXYKZ-FYKPUOOOSA-N
XLogP7.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.39
LogP ≤ 57.58
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 7-[(1Z,2Z)-1-cyclohexa-2,4-dien-1-ylidene-4-iodopenta-2,4-dienyl]-9,9-dimethyl-4a,9a-dihydrofluorene?
The IUPAC name of 7-[(1Z,2Z)-1-cyclohexa-2,4-dien-1-ylidene-4-iodopenta-2,4-dienyl]-9,9-dimethyl-4a,9a-dihydrofluorene (CID 89176965) is 7-[(1Z,2Z)-1-cyclohexa-2,4-dien-1-ylidene-4-iodopenta-2,4-dienyl]-9,9-dimethyl-4a,9a-dihydrofluorene.
What is the SMILES notation for 7-[(1Z,2Z)-1-cyclohexa-2,4-dien-1-ylidene-4-iodopenta-2,4-dienyl]-9,9-dimethyl-4a,9a-dihydrofluorene?
The canonical SMILES for 7-[(1Z,2Z)-1-cyclohexa-2,4-dien-1-ylidene-4-iodopenta-2,4-dienyl]-9,9-dimethyl-4a,9a-dihydrofluorene is C=C(I)/C=C\C(=C1\C=CC=CC1)c1ccc2c(c1)C(C)(C)C1C=CC=CC21.
What is the InChIKey of 7-[(1Z,2Z)-1-cyclohexa-2,4-dien-1-ylidene-4-iodopenta-2,4-dienyl]-9,9-dimethyl-4a,9a-dihydrofluorene?
The InChIKey is XRUPWMLOBKXYKZ-FYKPUOOOSA-N. The full InChI is InChI=1S/C26H25I/c1-18(27)13-15-21(19-9-5-4-6-10-19)20-14-16-23-22-11-7-8-12-24(22)26(2,3)25(23)17-20/h4-9,11-17,22,24H,1,10H2,2-3H3/b15-13-,21-19+.
What are the key properties of 7-[(1Z,2Z)-1-cyclohexa-2,4-dien-1-ylidene-4-iodopenta-2,4-dienyl]-9,9-dimethyl-4a,9a-dihydrofluorene?
7-[(1Z,2Z)-1-cyclohexa-2,4-dien-1-ylidene-4-iodopenta-2,4-dienyl]-9,9-dimethyl-4a,9a-dihydrofluorene has a molecular weight of 464.39 g/mol, XLogP of 7.58, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1Z,2Z)-1-cyclohexa-2,4-dien-1-ylidene-4-iodopenta-2,4-dienyl]-9,9-dimethyl-4a,9a-dihydrofluorene is sourced from PubChem (CID 89176965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).