CID 150268085

C27H36NSiTi — CID 150268085

IUPAC—
SMILESCc1c[c-](C)c(C)c1C.[NH-]C1CCCCC1.[Ti+2].c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/C12H11Si.C9H13.C6H12N.Ti/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6-5-7(2)9(4)8(6)3;7-6-4-2-1-3-5-6;/h1-10,13H;5H,1-4H3;6-7H,1-5H2;/q;2*-1;+2
InChIKeyTYSRBYMDDFNVSQ-UHFFFAOYSA-N
MW450.55 g/mol
LogP6.08
Rot. Bonds2

About CID 150268085

CID 150268085 (PubChem CID 150268085) has the molecular formula C27H36NSiTi and a molecular weight of 450.55 g/mol.

Molecular Properties

Compound NameCID 150268085
PubChem CID150268085
Molecular FormulaC27H36NSiTi
Molecular Weight450.55 g/mol
Exact Mass450.21
IUPAC Name—
SMILESCc1c[c-](C)c(C)c1C.[NH-]C1CCCCC1.[Ti+2].c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/C12H11Si.C9H13.C6H12N.Ti/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6-5-7(2)9(4)8(6)3;7-6-4-2-1-3-5-6;/h1-10,13H;5H,1-4H3;6-7H,1-5H2;/q;2*-1;+2
InChIKeyTYSRBYMDDFNVSQ-UHFFFAOYSA-N
XLogP6.08
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 56.08
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 150268085?
The IUPAC name of CID 150268085 (CID 150268085) is not available.
What is the SMILES notation for CID 150268085?
The canonical SMILES for CID 150268085 is Cc1c[c-](C)c(C)c1C.[NH-]C1CCCCC1.[Ti+2].c1ccc([SiH]c2ccccc2)cc1.
What is the InChIKey of CID 150268085?
The InChIKey is TYSRBYMDDFNVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Si.C9H13.C6H12N.Ti/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6-5-7(2)9(4)8(6)3;7-6-4-2-1-3-5-6;/h1-10,13H;5H,1-4H3;6-7H,1-5H2;/q;2*-1;+2.
What are the key properties of CID 150268085?
CID 150268085 has a molecular weight of 450.55 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 150268085 is sourced from PubChem (CID 150268085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).