carbanide;dioxorhenium;2-phenylethynylbenzene

C15H13O2Re- — CID 134981110

IUPACcarbanide;dioxorhenium;2-phenylethynylbenzene
SMILESC(#Cc1ccccc1)c1ccccc1.O=[Re]=O.[CH3-]
InChIInChI=1S/C14H10.CH3.2O.Re/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;;;;/h1-10H;1H3;;;/q;-1;;;
InChIKeyYXEDITQJNPUKPT-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.30
Rot. Bonds

About carbanide;dioxorhenium;2-phenylethynylbenzene

carbanide;dioxorhenium;2-phenylethynylbenzene (PubChem CID 134981110) has the molecular formula C15H13O2Re- and a molecular weight of 411.47 g/mol. Its IUPAC name is carbanide;dioxorhenium;2-phenylethynylbenzene.

Molecular Properties

Compound Namecarbanide;dioxorhenium;2-phenylethynylbenzene
PubChem CID134981110
Molecular FormulaC15H13O2Re-
Molecular Weight411.47 g/mol
Exact Mass412.05
IUPAC Namecarbanide;dioxorhenium;2-phenylethynylbenzene
SMILESC(#Cc1ccccc1)c1ccccc1.O=[Re]=O.[CH3-]
InChIInChI=1S/C14H10.CH3.2O.Re/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;;;;/h1-10H;1H3;;;/q;-1;;;
InChIKeyYXEDITQJNPUKPT-UHFFFAOYSA-N
XLogP3.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-phenylethynylbenzene;sulfur dioxide
CID 175266779
oxophosphanium;2-phenylethynylbenzene
CID 161111354
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
12-phenyl(1,12-13C2)dodeca-1,3,5,7,9,11-hexaynylbenzene
CID 102289282
CID 173073657
CID 173073657
1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene
CID 134956691
2-(2-phenylethynyl)azulene
CID 139039957
1,3,5-trifluoro-2,4,6-tris(2-phenylethynyl)benzene
CID 71374842

Frequently Asked Questions

What is the IUPAC name of carbanide;dioxorhenium;2-phenylethynylbenzene?
The IUPAC name of carbanide;dioxorhenium;2-phenylethynylbenzene (CID 134981110) is carbanide;dioxorhenium;2-phenylethynylbenzene.
What is the SMILES notation for carbanide;dioxorhenium;2-phenylethynylbenzene?
The canonical SMILES for carbanide;dioxorhenium;2-phenylethynylbenzene is C(#Cc1ccccc1)c1ccccc1.O=[Re]=O.[CH3-].
What is the InChIKey of carbanide;dioxorhenium;2-phenylethynylbenzene?
The InChIKey is YXEDITQJNPUKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10.CH3.2O.Re/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;;;;/h1-10H;1H3;;;/q;-1;;;.
What are the key properties of carbanide;dioxorhenium;2-phenylethynylbenzene?
carbanide;dioxorhenium;2-phenylethynylbenzene has a molecular weight of 411.47 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;dioxorhenium;2-phenylethynylbenzene is sourced from PubChem (CID 134981110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).