sodium;hydride;pyren-1-yl butanoate;trichlorocobalt

C20H17Cl3CoNaO2 — CID 175280808

IUPACsodium;hydride;pyren-1-yl butanoate;trichlorocobalt
SMILESCCCC(=O)Oc1ccc2ccc3cccc4ccc1c2c34.Cl[Co](Cl)Cl.[H-].[Na+]
InChIInChI=1S/C20H16O2.3ClH.Co.Na.H/c1-2-4-18(21)22-17-12-10-15-8-7-13-5-3-6-14-9-11-16(17)20(15)19(13)14;;;;;;/h3,5-12H,2,4H2,1H3;3*1H;;;/q;;;;+3;+1;-1/p-3
InChIKeyYJUVNLCXZMDQFW-UHFFFAOYSA-K
MW477.64 g/mol
LogP4.47
Rot. Bonds3

About sodium;hydride;pyren-1-yl butanoate;trichlorocobalt

sodium;hydride;pyren-1-yl butanoate;trichlorocobalt (PubChem CID 175280808) has the molecular formula C20H17Cl3CoNaO2 and a molecular weight of 477.64 g/mol. Its IUPAC name is sodium;hydride;pyren-1-yl butanoate;trichlorocobalt.

Molecular Properties

Compound Namesodium;hydride;pyren-1-yl butanoate;trichlorocobalt
PubChem CID175280808
Molecular FormulaC20H17Cl3CoNaO2
Molecular Weight477.64 g/mol
Exact Mass475.95
IUPAC Namesodium;hydride;pyren-1-yl butanoate;trichlorocobalt
SMILESCCCC(=O)Oc1ccc2ccc3cccc4ccc1c2c34.Cl[Co](Cl)Cl.[H-].[Na+]
InChIInChI=1S/C20H16O2.3ClH.Co.Na.H/c1-2-4-18(21)22-17-12-10-15-8-7-13-5-3-6-14-9-11-16(17)20(15)19(13)14;;;;;;/h3,5-12H,2,4H2,1H3;3*1H;;;/q;;;;+3;+1;-1/p-3
InChIKeyYJUVNLCXZMDQFW-UHFFFAOYSA-K
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.64
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pyren-1-yl pentanoate
CID 174878717
[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate
CID 11004443
pyren-1-yl 4-(2,5-dihydroxypyrrol-1-yl)-4-pyren-1-ylbutanoate
CID 57153064
(2-butanoyloxy-3-methoxyphenyl) butanoate
CID 140675737
(3-methylisoquinolin-5-yl) butanoate
CID 91019651
pyren-1-yl (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 102398752
hexadecyl 4-pyren-1-ylbutanoate
CID 141155430
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
(2,6-dihydroxyphenyl) butanoate
CID 91363565
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
5-O-naphthalen-1-yl 1-O-propyl pentanedioate
CID 91708094
pyren-1-ylmethyl propanoate
CID 101198857

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;pyren-1-yl butanoate;trichlorocobalt?
The IUPAC name of sodium;hydride;pyren-1-yl butanoate;trichlorocobalt (CID 175280808) is sodium;hydride;pyren-1-yl butanoate;trichlorocobalt.
What is the SMILES notation for sodium;hydride;pyren-1-yl butanoate;trichlorocobalt?
The canonical SMILES for sodium;hydride;pyren-1-yl butanoate;trichlorocobalt is CCCC(=O)Oc1ccc2ccc3cccc4ccc1c2c34.Cl[Co](Cl)Cl.[H-].[Na+].
What is the InChIKey of sodium;hydride;pyren-1-yl butanoate;trichlorocobalt?
The InChIKey is YJUVNLCXZMDQFW-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H16O2.3ClH.Co.Na.H/c1-2-4-18(21)22-17-12-10-15-8-7-13-5-3-6-14-9-11-16(17)20(15)19(13)14;;;;;;/h3,5-12H,2,4H2,1H3;3*1H;;;/q;;;;+3;+1;-1/p-3.
What are the key properties of sodium;hydride;pyren-1-yl butanoate;trichlorocobalt?
sodium;hydride;pyren-1-yl butanoate;trichlorocobalt has a molecular weight of 477.64 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;pyren-1-yl butanoate;trichlorocobalt is sourced from PubChem (CID 175280808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).