CID 87065017

C22H35NSiTi — CID 87065017

IUPAC—
SMILESC=C(C)C(=C)C.CC(C)(C)[NH-].Cc1cc2ccccc2[cH-]1.[CH3-].[CH3-].[Si].[Ti+4]
InChIInChI=1S/C10H9.C6H10.C4H10N.2CH3.Si.Ti/c1-8-6-9-4-2-3-5-10(9)7-8;1-5(2)6(3)4;1-4(2,3)5;;;;/h2-7H,1H3;1,3H2,2,4H3;5H,1-3H3;2*1H3;;/q-1;;3*-1;;+4
InChIKeyWPJXAVPLXQQTCL-UHFFFAOYSA-N
MW389.48 g/mol
LogP7.36
Rot. Bonds1

About CID 87065017

CID 87065017 (PubChem CID 87065017) has the molecular formula C22H35NSiTi and a molecular weight of 389.48 g/mol.

Molecular Properties

Compound NameCID 87065017
PubChem CID87065017
Molecular FormulaC22H35NSiTi
Molecular Weight389.48 g/mol
Exact Mass389.20
IUPAC Name—
SMILESC=C(C)C(=C)C.CC(C)(C)[NH-].Cc1cc2ccccc2[cH-]1.[CH3-].[CH3-].[Si].[Ti+4]
InChIInChI=1S/C10H9.C6H10.C4H10N.2CH3.Si.Ti/c1-8-6-9-4-2-3-5-10(9)7-8;1-5(2)6(3)4;1-4(2,3)5;;;;/h2-7H,1H3;1,3H2,2,4H3;5H,1-3H3;2*1H3;;/q-1;;3*-1;;+4
InChIKeyWPJXAVPLXQQTCL-UHFFFAOYSA-N
XLogP7.36
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 57.36
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87065017?
The IUPAC name of CID 87065017 (CID 87065017) is not available.
What is the SMILES notation for CID 87065017?
The canonical SMILES for CID 87065017 is C=C(C)C(=C)C.CC(C)(C)[NH-].Cc1cc2ccccc2[cH-]1.[CH3-].[CH3-].[Si].[Ti+4].
What is the InChIKey of CID 87065017?
The InChIKey is WPJXAVPLXQQTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9.C6H10.C4H10N.2CH3.Si.Ti/c1-8-6-9-4-2-3-5-10(9)7-8;1-5(2)6(3)4;1-4(2,3)5;;;;/h2-7H,1H3;1,3H2,2,4H3;5H,1-3H3;2*1H3;;/q-1;;3*-1;;+4.
What are the key properties of CID 87065017?
CID 87065017 has a molecular weight of 389.48 g/mol, XLogP of 7.36, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87065017 is sourced from PubChem (CID 87065017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).