(7Z,9Z)-3-(4-iodophenyl)-5,5,6,11-tetramethyl-6,11-dihydrobenzo[9]annulene

C23H25I — CID 70999727

IUPAC(7Z,9Z)-3-(4-iodophenyl)-5,5,6,11-tetramethyl-6,11-dihydrobenzo[9]annulene
SMILESCC1/C=C\C=C/C(C)C(C)(C)c2cc(-c3ccc(I)cc3)ccc21
InChIInChI=1S/C23H25I/c1-16-7-5-6-8-17(2)23(3,4)22-15-19(11-14-21(16)22)18-9-12-20(24)13-10-18/h5-17H,1-4H3/b7-5-,8-6-
InChIKeyXOIFPMFNRFVFJV-SFECMWDFSA-N
MW428.36 g/mol
LogP7.10
Rot. Bonds1

About (7Z,9Z)-3-(4-iodophenyl)-5,5,6,11-tetramethyl-6,11-dihydrobenzo[9]annulene

(7Z,9Z)-3-(4-iodophenyl)-5,5,6,11-tetramethyl-6,11-dihydrobenzo[9]annulene (PubChem CID 70999727) has the molecular formula C23H25I and a molecular weight of 428.36 g/mol. Its IUPAC name is (7Z,9Z)-3-(4-iodophenyl)-5,5,6,11-tetramethyl-6,11-dihydrobenzo[9]annulene.

Molecular Properties

Compound Name(7Z,9Z)-3-(4-iodophenyl)-5,5,6,11-tetramethyl-6,11-dihydrobenzo[9]annulene
PubChem CID70999727
Molecular FormulaC23H25I
Molecular Weight428.36 g/mol
Exact Mass428.10
IUPAC Name(7Z,9Z)-3-(4-iodophenyl)-5,5,6,11-tetramethyl-6,11-dihydrobenzo[9]annulene
SMILESCC1/C=C\C=C/C(C)C(C)(C)c2cc(-c3ccc(I)cc3)ccc21
InChIInChI=1S/C23H25I/c1-16-7-5-6-8-17(2)23(3,4)22-15-19(11-14-21(16)22)18-9-12-20(24)13-10-18/h5-17H,1-4H3/b7-5-,8-6-
InChIKeyXOIFPMFNRFVFJV-SFECMWDFSA-N
XLogP7.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.36
LogP ≤ 57.10
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 (7Z,9Z)-3-(4-iodophenyl)-5,5,6,11-tetramethyl-6,11-dihydrobenzo[9]annulene?
The IUPAC name of (7Z,9Z)-3-(4-iodophenyl)-5,5,6,11-tetramethyl-6,11-dihydrobenzo[9]annulene (CID 70999727) is (7Z,9Z)-3-(4-iodophenyl)-5,5,6,11-tetramethyl-6,11-dihydrobenzo[9]annulene.
What is the SMILES notation for (7Z,9Z)-3-(4-iodophenyl)-5,5,6,11-tetramethyl-6,11-dihydrobenzo[9]annulene?
The canonical SMILES for (7Z,9Z)-3-(4-iodophenyl)-5,5,6,11-tetramethyl-6,11-dihydrobenzo[9]annulene is CC1/C=C\C=C/C(C)C(C)(C)c2cc(-c3ccc(I)cc3)ccc21.
What is the InChIKey of (7Z,9Z)-3-(4-iodophenyl)-5,5,6,11-tetramethyl-6,11-dihydrobenzo[9]annulene?
The InChIKey is XOIFPMFNRFVFJV-SFECMWDFSA-N. The full InChI is InChI=1S/C23H25I/c1-16-7-5-6-8-17(2)23(3,4)22-15-19(11-14-21(16)22)18-9-12-20(24)13-10-18/h5-17H,1-4H3/b7-5-,8-6-.
What are the key properties of (7Z,9Z)-3-(4-iodophenyl)-5,5,6,11-tetramethyl-6,11-dihydrobenzo[9]annulene?
(7Z,9Z)-3-(4-iodophenyl)-5,5,6,11-tetramethyl-6,11-dihydrobenzo[9]annulene has a molecular weight of 428.36 g/mol, XLogP of 7.10, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,9Z)-3-(4-iodophenyl)-5,5,6,11-tetramethyl-6,11-dihydrobenzo[9]annulene is sourced from PubChem (CID 70999727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).