CID 134991793

C38H50Cl2Zn — CID 134991793

IUPAC—
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1[C]1[CH][CH][C]2C=CC=C[C]21.CC(C)[C@H]1CC[C@H](C)C[C@H]1[C]1[CH][CH][C]2C=CC=C[C]21.Cl[Zn]Cl
InChIInChI=1S/2C19H25.2ClH.Zn/c2*1-13(2)16-10-8-14(3)12-19(16)18-11-9-15-6-4-5-7-17(15)18;;;/h2*4-7,9,11,13-14,16,19H,8,10,12H2,1-3H3;2*1H;/q;;;;+2/p-2/t2*14-,16+,19+;;;/m00.../s1
InChIKeyWDEWAIGRVRGEFO-LDGJPPHTSA-L
MW643.11 g/mol
LogP11.31
Rot. Bonds4

About CID 134991793

CID 134991793 (PubChem CID 134991793) has the molecular formula C38H50Cl2Zn and a molecular weight of 643.11 g/mol.

Molecular Properties

Compound NameCID 134991793
PubChem CID134991793
Molecular FormulaC38H50Cl2Zn
Molecular Weight643.11 g/mol
Exact Mass640.26
IUPAC Name—
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1[C]1[CH][CH][C]2C=CC=C[C]21.CC(C)[C@H]1CC[C@H](C)C[C@H]1[C]1[CH][CH][C]2C=CC=C[C]21.Cl[Zn]Cl
InChIInChI=1S/2C19H25.2ClH.Zn/c2*1-13(2)16-10-8-14(3)12-19(16)18-11-9-15-6-4-5-7-17(15)18;;;/h2*4-7,9,11,13-14,16,19H,8,10,12H2,1-3H3;2*1H;/q;;;;+2/p-2/t2*14-,16+,19+;;;/m00.../s1
InChIKeyWDEWAIGRVRGEFO-LDGJPPHTSA-L
XLogP11.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.11
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134991793?
The IUPAC name of CID 134991793 (CID 134991793) is not available.
What is the SMILES notation for CID 134991793?
The canonical SMILES for CID 134991793 is CC(C)[C@H]1CC[C@H](C)C[C@H]1[C]1[CH][CH][C]2C=CC=C[C]21.CC(C)[C@H]1CC[C@H](C)C[C@H]1[C]1[CH][CH][C]2C=CC=C[C]21.Cl[Zn]Cl.
What is the InChIKey of CID 134991793?
The InChIKey is WDEWAIGRVRGEFO-LDGJPPHTSA-L. The full InChI is InChI=1S/2C19H25.2ClH.Zn/c2*1-13(2)16-10-8-14(3)12-19(16)18-11-9-15-6-4-5-7-17(15)18;;;/h2*4-7,9,11,13-14,16,19H,8,10,12H2,1-3H3;2*1H;/q;;;;+2/p-2/t2*14-,16+,19+;;;/m00.../s1.
What are the key properties of CID 134991793?
CID 134991793 has a molecular weight of 643.11 g/mol, XLogP of 11.31, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134991793 is sourced from PubChem (CID 134991793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).