2-cyclohexa-1,3-dien-1-yl-5-phenyl-1λ3-iodacyclohexa-1,3,5-triene

C17H15I — CID 163982380

IUPAC2-cyclohexa-1,3-dien-1-yl-5-phenyl-1λ3-iodacyclohexa-1,3,5-triene
SMILESC1=CCCC(C2=IC=C(c3ccccc3)C=C2)=C1
InChIInChI=1S/C17H15I/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15/h1-5,7-9,11-13H,6,10H2
InChIKeySZOAZNMBRNXYFC-UHFFFAOYSA-N
MW346.21 g/mol
LogP5.02
Rot. Bonds2

About 2-cyclohexa-1,3-dien-1-yl-5-phenyl-1λ3-iodacyclohexa-1,3,5-triene

2-cyclohexa-1,3-dien-1-yl-5-phenyl-1λ3-iodacyclohexa-1,3,5-triene (PubChem CID 163982380) has the molecular formula C17H15I and a molecular weight of 346.21 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-5-phenyl-1λ3-iodacyclohexa-1,3,5-triene.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-5-phenyl-1λ3-iodacyclohexa-1,3,5-triene
PubChem CID163982380
Molecular FormulaC17H15I
Molecular Weight346.21 g/mol
Exact Mass346.02
IUPAC Name2-cyclohexa-1,3-dien-1-yl-5-phenyl-1λ3-iodacyclohexa-1,3,5-triene
SMILESC1=CCCC(C2=IC=C(c3ccccc3)C=C2)=C1
InChIInChI=1S/C17H15I/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15/h1-5,7-9,11-13H,6,10H2
InChIKeySZOAZNMBRNXYFC-UHFFFAOYSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.21
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
N-[4-[4-[4-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 145063466
4-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 166859893
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
N-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-methyl-N-(4-phenylphenyl)aniline
CID 143269273
4-chloro-6-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidine
CID 118363256
4-cyclohexa-1,3-dien-1-ylbenzaldehyde
CID 89145336
1-cyclohexa-1,3-dien-1-yl-4-[2-(4-phenylphenyl)propyl]benzene
CID 145340700
6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene
CID 164763728
2-phenylcycloocta-1,3,5-triene
CID 123254366
cyclobutadienylbenzene
CID 86042442
3-cyclohexa-1,3-dien-1-ylbenzonitrile
CID 51032200

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-5-phenyl-1λ3-iodacyclohexa-1,3,5-triene?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-5-phenyl-1λ3-iodacyclohexa-1,3,5-triene (CID 163982380) is 2-cyclohexa-1,3-dien-1-yl-5-phenyl-1λ3-iodacyclohexa-1,3,5-triene.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-5-phenyl-1λ3-iodacyclohexa-1,3,5-triene?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-5-phenyl-1λ3-iodacyclohexa-1,3,5-triene is C1=CCCC(C2=IC=C(c3ccccc3)C=C2)=C1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-5-phenyl-1λ3-iodacyclohexa-1,3,5-triene?
The InChIKey is SZOAZNMBRNXYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15I/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15/h1-5,7-9,11-13H,6,10H2.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-5-phenyl-1λ3-iodacyclohexa-1,3,5-triene?
2-cyclohexa-1,3-dien-1-yl-5-phenyl-1λ3-iodacyclohexa-1,3,5-triene has a molecular weight of 346.21 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-5-phenyl-1λ3-iodacyclohexa-1,3,5-triene is sourced from PubChem (CID 163982380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).