CID 158993938

C24H36B2F6O8S2Zr2-2 — CID 158993938

IUPAC—
SMILESC1=CCCC=C1.C=CC(C)=O.CC(=O)C1CC2C=CC1CC2.O=[S-](=O)C(F)(F)F.O=[S-](=O)C(F)(F)F.O=[Zr].O=[Zr].[3H][B]C.[3H][B]C
InChIInChI=1S/C10H14O.C6H8.C4H6O.2CH4B.2CF3O2S.2O.2Zr/c1-7(11)10-6-8-2-4-9(10)5-3-8;1-2-4-6-5-3-1;1-3-4(2)5;2*1-2;2*2-1(3,4)7(5)6;;;;/h2,4,8-10H,3,5-6H2,1H3;1-4H,5-6H2;3H,1H2,2H3;2*2H,1H3;;;;;;/q;;;;;2*-1;;;;/i;;;2*2T;;;;;;
InChIKeyDPQFKTLXYIMEMA-JOCCGCQHSA-N
MW838.75 g/mol
LogP6.09
Rot. Bonds2

About CID 158993938

CID 158993938 (PubChem CID 158993938) has the molecular formula C24H36B2F6O8S2Zr2-2 and a molecular weight of 838.75 g/mol.

Molecular Properties

Compound NameCID 158993938
PubChem CID158993938
Molecular FormulaC24H36B2F6O8S2Zr2-2
Molecular Weight838.75 g/mol
Exact Mass836.02
IUPAC Name—
SMILESC1=CCCC=C1.C=CC(C)=O.CC(=O)C1CC2C=CC1CC2.O=[S-](=O)C(F)(F)F.O=[S-](=O)C(F)(F)F.O=[Zr].O=[Zr].[3H][B]C.[3H][B]C
InChIInChI=1S/C10H14O.C6H8.C4H6O.2CH4B.2CF3O2S.2O.2Zr/c1-7(11)10-6-8-2-4-9(10)5-3-8;1-2-4-6-5-3-1;1-3-4(2)5;2*1-2;2*2-1(3,4)7(5)6;;;;/h2,4,8-10H,3,5-6H2,1H3;1-4H,5-6H2;3H,1H2,2H3;2*2H,1H3;;;;;;/q;;;;;2*-1;;;;/i;;;2*2T;;;;;;
InChIKeyDPQFKTLXYIMEMA-JOCCGCQHSA-N
XLogP6.09
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.75
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158993938?
The IUPAC name of CID 158993938 (CID 158993938) is not available.
What is the SMILES notation for CID 158993938?
The canonical SMILES for CID 158993938 is C1=CCCC=C1.C=CC(C)=O.CC(=O)C1CC2C=CC1CC2.O=[S-](=O)C(F)(F)F.O=[S-](=O)C(F)(F)F.O=[Zr].O=[Zr].[3H][B]C.[3H][B]C.
What is the InChIKey of CID 158993938?
The InChIKey is DPQFKTLXYIMEMA-JOCCGCQHSA-N. The full InChI is InChI=1S/C10H14O.C6H8.C4H6O.2CH4B.2CF3O2S.2O.2Zr/c1-7(11)10-6-8-2-4-9(10)5-3-8;1-2-4-6-5-3-1;1-3-4(2)5;2*1-2;2*2-1(3,4)7(5)6;;;;/h2,4,8-10H,3,5-6H2,1H3;1-4H,5-6H2;3H,1H2,2H3;2*2H,1H3;;;;;;/q;;;;;2*-1;;;;/i;;;2*2T;;;;;;.
What are the key properties of CID 158993938?
CID 158993938 has a molecular weight of 838.75 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158993938 is sourced from PubChem (CID 158993938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).