CID 173190042

C48H60HfSi-2 — CID 173190042

IUPAC—
SMILESCCCCc1ccccc1-c1cccc2[cH-]c(CC(C)C)cc12.CCCCc1ccccc1-c1cccc2[cH-]c(CC(C)C)cc12.C[Si]C.[Hf]
InChIInChI=1S/2C23H27.C2H6Si.Hf/c2*1-4-5-9-19-10-6-7-12-21(19)22-13-8-11-20-15-18(14-17(2)3)16-23(20)22;1-3-2;/h2*6-8,10-13,15-17H,4-5,9,14H2,1-3H3;1-2H3;/q2*-1;;
InChIKeyJRTVFQFRFHYGEB-UHFFFAOYSA-N
MW843.58 g/mol
LogP14.32
Rot. Bonds12

About CID 173190042

CID 173190042 (PubChem CID 173190042) has the molecular formula C48H60HfSi-2 and a molecular weight of 843.58 g/mol.

Molecular Properties

Compound NameCID 173190042
PubChem CID173190042
Molecular FormulaC48H60HfSi-2
Molecular Weight843.58 g/mol
Exact Mass844.39
IUPAC Name—
SMILESCCCCc1ccccc1-c1cccc2[cH-]c(CC(C)C)cc12.CCCCc1ccccc1-c1cccc2[cH-]c(CC(C)C)cc12.C[Si]C.[Hf]
InChIInChI=1S/2C23H27.C2H6Si.Hf/c2*1-4-5-9-19-10-6-7-12-21(19)22-13-8-11-20-15-18(14-17(2)3)16-23(20)22;1-3-2;/h2*6-8,10-13,15-17H,4-5,9,14H2,1-3H3;1-2H3;/q2*-1;;
InChIKeyJRTVFQFRFHYGEB-UHFFFAOYSA-N
XLogP14.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.58
LogP ≤ 514.32
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 173190042?
The IUPAC name of CID 173190042 (CID 173190042) is not available.
What is the SMILES notation for CID 173190042?
The canonical SMILES for CID 173190042 is CCCCc1ccccc1-c1cccc2[cH-]c(CC(C)C)cc12.CCCCc1ccccc1-c1cccc2[cH-]c(CC(C)C)cc12.C[Si]C.[Hf].
What is the InChIKey of CID 173190042?
The InChIKey is JRTVFQFRFHYGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H27.C2H6Si.Hf/c2*1-4-5-9-19-10-6-7-12-21(19)22-13-8-11-20-15-18(14-17(2)3)16-23(20)22;1-3-2;/h2*6-8,10-13,15-17H,4-5,9,14H2,1-3H3;1-2H3;/q2*-1;;.
What are the key properties of CID 173190042?
CID 173190042 has a molecular weight of 843.58 g/mol, XLogP of 14.32, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173190042 is sourced from PubChem (CID 173190042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).