9-iodo-10-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene

C21H19I — CID 129174445

IUPAC9-iodo-10-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene
SMILESCC1(c2c3c(c(I)c4ccccc24)=CCCC=3)C=CC=CC1
InChIInChI=1S/C21H19I/c1-21(13-7-2-8-14-21)19-15-9-3-5-11-17(15)20(22)18-12-6-4-10-16(18)19/h2-3,5,7-13H,4,6,14H2,1H3
InChIKeyATEPJWPAOZFRNR-UHFFFAOYSA-N
MW398.29 g/mol
LogP4.57
Rot. Bonds1

About 9-iodo-10-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene

9-iodo-10-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene (PubChem CID 129174445) has the molecular formula C21H19I and a molecular weight of 398.29 g/mol. Its IUPAC name is 9-iodo-10-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene.

Molecular Properties

Compound Name9-iodo-10-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene
PubChem CID129174445
Molecular FormulaC21H19I
Molecular Weight398.29 g/mol
Exact Mass398.05
IUPAC Name9-iodo-10-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene
SMILESCC1(c2c3c(c(I)c4ccccc24)=CCCC=3)C=CC=CC1
InChIInChI=1S/C21H19I/c1-21(13-7-2-8-14-21)19-15-9-3-5-11-17(15)20(22)18-12-6-4-10-16(18)19/h2-3,5,7-13H,4,6,14H2,1H3
InChIKeyATEPJWPAOZFRNR-UHFFFAOYSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 54.57
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 9-iodo-10-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene?
The IUPAC name of 9-iodo-10-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene (CID 129174445) is 9-iodo-10-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene.
What is the SMILES notation for 9-iodo-10-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene?
The canonical SMILES for 9-iodo-10-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene is CC1(c2c3c(c(I)c4ccccc24)=CCCC=3)C=CC=CC1.
What is the InChIKey of 9-iodo-10-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene?
The InChIKey is ATEPJWPAOZFRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19I/c1-21(13-7-2-8-14-21)19-15-9-3-5-11-17(15)20(22)18-12-6-4-10-16(18)19/h2-3,5,7-13H,4,6,14H2,1H3.
What are the key properties of 9-iodo-10-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene?
9-iodo-10-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene has a molecular weight of 398.29 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-iodo-10-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene is sourced from PubChem (CID 129174445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).