CID 173189989

C48H60SiZr — CID 173189989

IUPAC—
SMILESCCCCc1cc2c(-c3ccccc3C(C)CC)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3C(C)CC)cccc2[cH-]1.C[Si]C.[Zr+2]
InChIInChI=1S/2C23H27.C2H6Si.Zr/c2*1-4-6-10-18-15-19-11-9-14-22(23(19)16-18)21-13-8-7-12-20(21)17(3)5-2;1-3-2;/h2*7-9,11-17H,4-6,10H2,1-3H3;1-2H3;/q2*-1;;+2
InChIKeyKGMTWLKRTCVOOU-UHFFFAOYSA-N
MW756.32 g/mol
LogP14.95
Rot. Bonds12

About CID 173189989

CID 173189989 (PubChem CID 173189989) has the molecular formula C48H60SiZr and a molecular weight of 756.32 g/mol.

Molecular Properties

Compound NameCID 173189989
PubChem CID173189989
Molecular FormulaC48H60SiZr
Molecular Weight756.32 g/mol
Exact Mass754.35
IUPAC Name—
SMILESCCCCc1cc2c(-c3ccccc3C(C)CC)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3C(C)CC)cccc2[cH-]1.C[Si]C.[Zr+2]
InChIInChI=1S/2C23H27.C2H6Si.Zr/c2*1-4-6-10-18-15-19-11-9-14-22(23(19)16-18)21-13-8-7-12-20(21)17(3)5-2;1-3-2;/h2*7-9,11-17H,4-6,10H2,1-3H3;1-2H3;/q2*-1;;+2
InChIKeyKGMTWLKRTCVOOU-UHFFFAOYSA-N
XLogP14.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.32
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 173189989?
The IUPAC name of CID 173189989 (CID 173189989) is not available.
What is the SMILES notation for CID 173189989?
The canonical SMILES for CID 173189989 is CCCCc1cc2c(-c3ccccc3C(C)CC)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3C(C)CC)cccc2[cH-]1.C[Si]C.[Zr+2].
What is the InChIKey of CID 173189989?
The InChIKey is KGMTWLKRTCVOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H27.C2H6Si.Zr/c2*1-4-6-10-18-15-19-11-9-14-22(23(19)16-18)21-13-8-7-12-20(21)17(3)5-2;1-3-2;/h2*7-9,11-17H,4-6,10H2,1-3H3;1-2H3;/q2*-1;;+2.
What are the key properties of CID 173189989?
CID 173189989 has a molecular weight of 756.32 g/mol, XLogP of 14.95, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173189989 is sourced from PubChem (CID 173189989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).