CID 173269338

C51H72NSiTi — CID 173269338

IUPAC—
SMILESCC1=[C-]C(C)C(C)=C1C.CCCCCCCCCCCCCCCCCC[NH-].[Ti+2].c1ccc(-c2ccccc2)cc1.c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/C18H38N.C12H11Si.C12H10.C9H13.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-6-5-7(2)9(4)8(6)3;/h19H,2-18H2,1H3;1-10,13H;1-10H;6H,1-4H3;/q-1;;;-1;+2
InChIKeyXHNIDYVVNMREQR-UHFFFAOYSA-N
MW775.10 g/mol
LogP14.45
Rot. Bonds19

About CID 173269338

CID 173269338 (PubChem CID 173269338) has the molecular formula C51H72NSiTi and a molecular weight of 775.10 g/mol.

Molecular Properties

Compound NameCID 173269338
PubChem CID173269338
Molecular FormulaC51H72NSiTi
Molecular Weight775.10 g/mol
Exact Mass774.49
IUPAC Name—
SMILESCC1=[C-]C(C)C(C)=C1C.CCCCCCCCCCCCCCCCCC[NH-].[Ti+2].c1ccc(-c2ccccc2)cc1.c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/C18H38N.C12H11Si.C12H10.C9H13.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-6-5-7(2)9(4)8(6)3;/h19H,2-18H2,1H3;1-10,13H;1-10H;6H,1-4H3;/q-1;;;-1;+2
InChIKeyXHNIDYVVNMREQR-UHFFFAOYSA-N
XLogP14.45
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.10
LogP ≤ 514.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 173269338?
The IUPAC name of CID 173269338 (CID 173269338) is not available.
What is the SMILES notation for CID 173269338?
The canonical SMILES for CID 173269338 is CC1=[C-]C(C)C(C)=C1C.CCCCCCCCCCCCCCCCCC[NH-].[Ti+2].c1ccc(-c2ccccc2)cc1.c1ccc([SiH]c2ccccc2)cc1.
What is the InChIKey of CID 173269338?
The InChIKey is XHNIDYVVNMREQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N.C12H11Si.C12H10.C9H13.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-6-5-7(2)9(4)8(6)3;/h19H,2-18H2,1H3;1-10,13H;1-10H;6H,1-4H3;/q-1;;;-1;+2.
What are the key properties of CID 173269338?
CID 173269338 has a molecular weight of 775.10 g/mol, XLogP of 14.45, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173269338 is sourced from PubChem (CID 173269338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).