9-[2-(cyclohexen-1-yl)ethynyl]phenanthrene

C22H18 — CID 102411203

IUPAC9-[2-(cyclohexen-1-yl)ethynyl]phenanthrene
SMILESC(#Cc1cc2ccccc2c2ccccc12)C1=CCCCC1
InChIInChI=1S/C22H18/c1-2-8-17(9-3-1)14-15-19-16-18-10-4-5-11-20(18)22-13-7-6-12-21(19)22/h4-8,10-13,16H,1-3,9H2
InChIKeyWLTVGTXQEDXAMC-UHFFFAOYSA-N
MW282.39 g/mol
LogP5.84
Rot. Bonds

About 9-[2-(cyclohexen-1-yl)ethynyl]phenanthrene

9-[2-(cyclohexen-1-yl)ethynyl]phenanthrene (PubChem CID 102411203) has the molecular formula C22H18 and a molecular weight of 282.39 g/mol. Its IUPAC name is 9-[2-(cyclohexen-1-yl)ethynyl]phenanthrene.

Molecular Properties

Compound Name9-[2-(cyclohexen-1-yl)ethynyl]phenanthrene
PubChem CID102411203
Molecular FormulaC22H18
Molecular Weight282.39 g/mol
Exact Mass282.14
IUPAC Name9-[2-(cyclohexen-1-yl)ethynyl]phenanthrene
SMILESC(#Cc1cc2ccccc2c2ccccc12)C1=CCCCC1
InChIInChI=1S/C22H18/c1-2-8-17(9-3-1)14-15-19-16-18-10-4-5-11-20(18)22-13-7-6-12-21(19)22/h4-8,10-13,16H,1-3,9H2
InChIKeyWLTVGTXQEDXAMC-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.39
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-(2-phenylethynyl)phenanthrene
CID 71412367
1-[2-[2-(cyclohexen-1-yl)ethynyl]naphthalen-1-yl]isoquinoline
CID 134956864
9-[2-(2-bromophenyl)ethynyl]phenanthrene;ethane
CID 123337714
4-(cyclohexen-1-yl)-3-iodonaphthalen-2-ol
CID 11695983
2-bromonaphthalene;2-[2-(cyclohexen-1-yl)ethynyl]naphthalene;1-ethynylcyclohexene
CID 157273854
1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]cyclohexene
CID 15500113
4-phenanthren-9-ylbut-3-ynamide
CID 170474048
5,11,13,15-tetrakis(2-naphthalen-1-ylethynyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene
CID 122373167
4-(cyclohexen-1-yl)-1-phenylbut-3-yn-2-one
CID 11708384
dicyclohexyl(2-dicyclohexylphosphaniumylethyl)phosphanium;bis(9-ethynylphenanthrene);bis(gold(1+))
CID 162499882
disilver;dicyclohexyl(2-dicyclohexylphosphaniumylethyl)phosphanium;bis(9-ethynylphenanthrene)
CID 162499411
3-[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]propanoic acid
CID 127030714

Frequently Asked Questions

What is the IUPAC name of 9-[2-(cyclohexen-1-yl)ethynyl]phenanthrene?
The IUPAC name of 9-[2-(cyclohexen-1-yl)ethynyl]phenanthrene (CID 102411203) is 9-[2-(cyclohexen-1-yl)ethynyl]phenanthrene.
What is the SMILES notation for 9-[2-(cyclohexen-1-yl)ethynyl]phenanthrene?
The canonical SMILES for 9-[2-(cyclohexen-1-yl)ethynyl]phenanthrene is C(#Cc1cc2ccccc2c2ccccc12)C1=CCCCC1.
What is the InChIKey of 9-[2-(cyclohexen-1-yl)ethynyl]phenanthrene?
The InChIKey is WLTVGTXQEDXAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18/c1-2-8-17(9-3-1)14-15-19-16-18-10-4-5-11-20(18)22-13-7-6-12-21(19)22/h4-8,10-13,16H,1-3,9H2.
What are the key properties of 9-[2-(cyclohexen-1-yl)ethynyl]phenanthrene?
9-[2-(cyclohexen-1-yl)ethynyl]phenanthrene has a molecular weight of 282.39 g/mol, XLogP of 5.84, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(cyclohexen-1-yl)ethynyl]phenanthrene is sourced from PubChem (CID 102411203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).