2-ethynyl-7-iodophenanthrene

C16H9I — CID 131953556

IUPAC2-ethynyl-7-iodophenanthrene
SMILESC#Cc1ccc2c(ccc3cc(I)ccc32)c1
InChIInChI=1S/C16H9I/c1-2-11-3-7-15-12(9-11)4-5-13-10-14(17)6-8-16(13)15/h1,3-10H
InChIKeyLIKXTIFHMXNLBG-UHFFFAOYSA-N
MW328.15 g/mol
LogP4.58
Rot. Bonds

About 2-ethynyl-7-iodophenanthrene

2-ethynyl-7-iodophenanthrene (PubChem CID 131953556) has the molecular formula C16H9I and a molecular weight of 328.15 g/mol. Its IUPAC name is 2-ethynyl-7-iodophenanthrene.

Molecular Properties

Compound Name2-ethynyl-7-iodophenanthrene
PubChem CID131953556
Molecular FormulaC16H9I
Molecular Weight328.15 g/mol
Exact Mass327.97
IUPAC Name2-ethynyl-7-iodophenanthrene
SMILESC#Cc1ccc2c(ccc3cc(I)ccc32)c1
InChIInChI=1S/C16H9I/c1-2-11-3-7-15-12(9-11)4-5-13-10-14(17)6-8-16(13)15/h1,3-10H
InChIKeyLIKXTIFHMXNLBG-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-ethynyl-1-methylnaphthalene
CID 157097712
7-ethynylpentacyclo[11.6.1.02,11.05,10.016,20]icosa-1(19),2(11),3,5(10),6,8,12,14,16(20),17-decaene
CID 100965023
6-ethynyl-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 10018263
6-ethynyl-2-hydroxynaphthalene-1-carbaldehyde
CID 165164881
1,4-diiodobenzene;2,6-diiodonaphthalene
CID 70426003
2-chloro-6-ethynylnaphthalene
CID 135396190
6-ethynylnaphthalene-1-carboxylic acid
CID 22338976
2-iodo-7-propylphenanthrene
CID 22044694
6-ethynyl-2-phenylquinoline
CID 174753499
tri(propan-2-yl)-[2-[8-[2-tri(propan-2-yl)silylethynyl]chrysen-2-yl]ethynyl]silane
CID 58362242
tri(propan-2-yl)-[2-[20-[2-tri(propan-2-yl)silylethynyl]-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]ethynyl]silane
CID 58410794
6-ethynylisoquinolin-3-amine
CID 134276941

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-7-iodophenanthrene?
The IUPAC name of 2-ethynyl-7-iodophenanthrene (CID 131953556) is 2-ethynyl-7-iodophenanthrene.
What is the SMILES notation for 2-ethynyl-7-iodophenanthrene?
The canonical SMILES for 2-ethynyl-7-iodophenanthrene is C#Cc1ccc2c(ccc3cc(I)ccc32)c1.
What is the InChIKey of 2-ethynyl-7-iodophenanthrene?
The InChIKey is LIKXTIFHMXNLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9I/c1-2-11-3-7-15-12(9-11)4-5-13-10-14(17)6-8-16(13)15/h1,3-10H.
What are the key properties of 2-ethynyl-7-iodophenanthrene?
2-ethynyl-7-iodophenanthrene has a molecular weight of 328.15 g/mol, XLogP of 4.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-7-iodophenanthrene is sourced from PubChem (CID 131953556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).