CID 173146534

C28H56Cl2N2Si2Ti2 — CID 173146534

IUPAC—
SMILESCC(C)(C)[NH-].CC(C)(C)[NH-].CC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.C[SiH2].C[SiH2].[Cl-].[Cl-].[Ti+3].[Ti+3]
InChIInChI=1S/2C9H13.2C4H10N.2CH5Si.2ClH.2Ti/c2*1-6-5-7(2)9(4)8(6)3;2*1-4(2,3)5;2*1-2;;;;/h2*6H,1-4H3;2*5H,1-3H3;2*2H2,1H3;2*1H;;/q4*-1;;;;;2*+3/p-2
InChIKeyFGANNUHNXFZKKX-UHFFFAOYSA-L
MW643.58 g/mol
LogP2.46
Rot. Bonds

About CID 173146534

CID 173146534 (PubChem CID 173146534) has the molecular formula C28H56Cl2N2Si2Ti2 and a molecular weight of 643.58 g/mol.

Molecular Properties

Compound NameCID 173146534
PubChem CID173146534
Molecular FormulaC28H56Cl2N2Si2Ti2
Molecular Weight643.58 g/mol
Exact Mass642.23
IUPAC Name—
SMILESCC(C)(C)[NH-].CC(C)(C)[NH-].CC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.C[SiH2].C[SiH2].[Cl-].[Cl-].[Ti+3].[Ti+3]
InChIInChI=1S/2C9H13.2C4H10N.2CH5Si.2ClH.2Ti/c2*1-6-5-7(2)9(4)8(6)3;2*1-4(2,3)5;2*1-2;;;;/h2*6H,1-4H3;2*5H,1-3H3;2*2H2,1H3;2*1H;;/q4*-1;;;;;2*+3/p-2
InChIKeyFGANNUHNXFZKKX-UHFFFAOYSA-L
XLogP2.46
TPSA47.60 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.58
LogP ≤ 52.46
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 173146534?
The IUPAC name of CID 173146534 (CID 173146534) is not available.
What is the SMILES notation for CID 173146534?
The canonical SMILES for CID 173146534 is CC(C)(C)[NH-].CC(C)(C)[NH-].CC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.C[SiH2].C[SiH2].[Cl-].[Cl-].[Ti+3].[Ti+3].
What is the InChIKey of CID 173146534?
The InChIKey is FGANNUHNXFZKKX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H13.2C4H10N.2CH5Si.2ClH.2Ti/c2*1-6-5-7(2)9(4)8(6)3;2*1-4(2,3)5;2*1-2;;;;/h2*6H,1-4H3;2*5H,1-3H3;2*2H2,1H3;2*1H;;/q4*-1;;;;;2*+3/p-2.
What are the key properties of CID 173146534?
CID 173146534 has a molecular weight of 643.58 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173146534 is sourced from PubChem (CID 173146534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).