CID 174379553

C38H56Cl2SiTi-2 — CID 174379553

IUPAC—
SMILESCCCc1cc2c(C(C)C)cc(C(C)C)cc2[cH-]1.CCCc1cc2c(C(C)C)cc(C(C)C)cc2[cH-]1.C[Si]C.Cl[Ti]Cl
InChIInChI=1S/2C18H25.C2H6Si.2ClH.Ti/c2*1-6-7-14-8-16-10-15(12(2)3)11-17(13(4)5)18(16)9-14;1-3-2;;;/h2*8-13H,6-7H2,1-5H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyISOSOKWOXJVKDV-UHFFFAOYSA-L
MW659.73 g/mol
LogP13.68
Rot. Bonds8

About CID 174379553

CID 174379553 (PubChem CID 174379553) has the molecular formula C38H56Cl2SiTi-2 and a molecular weight of 659.73 g/mol.

Molecular Properties

Compound NameCID 174379553
PubChem CID174379553
Molecular FormulaC38H56Cl2SiTi-2
Molecular Weight659.73 g/mol
Exact Mass658.30
IUPAC Name—
SMILESCCCc1cc2c(C(C)C)cc(C(C)C)cc2[cH-]1.CCCc1cc2c(C(C)C)cc(C(C)C)cc2[cH-]1.C[Si]C.Cl[Ti]Cl
InChIInChI=1S/2C18H25.C2H6Si.2ClH.Ti/c2*1-6-7-14-8-16-10-15(12(2)3)11-17(13(4)5)18(16)9-14;1-3-2;;;/h2*8-13H,6-7H2,1-5H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyISOSOKWOXJVKDV-UHFFFAOYSA-L
XLogP13.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.73
LogP ≤ 513.68
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 174379553?
The IUPAC name of CID 174379553 (CID 174379553) is not available.
What is the SMILES notation for CID 174379553?
The canonical SMILES for CID 174379553 is CCCc1cc2c(C(C)C)cc(C(C)C)cc2[cH-]1.CCCc1cc2c(C(C)C)cc(C(C)C)cc2[cH-]1.C[Si]C.Cl[Ti]Cl.
What is the InChIKey of CID 174379553?
The InChIKey is ISOSOKWOXJVKDV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H25.C2H6Si.2ClH.Ti/c2*1-6-7-14-8-16-10-15(12(2)3)11-17(13(4)5)18(16)9-14;1-3-2;;;/h2*8-13H,6-7H2,1-5H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 174379553?
CID 174379553 has a molecular weight of 659.73 g/mol, XLogP of 13.68, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174379553 is sourced from PubChem (CID 174379553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).