CID 173198594

C29H54N2Si2Ti2 — CID 173198594

IUPAC—
SMILESCC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.C[SiH]C.C[SiH]C.[NH-]C1CC1.[NH-]C1CCC1.[Ti+2].[Ti+2]
InChIInChI=1S/2C9H13.C4H8N.C3H6N.2C2H7Si.2Ti/c2*1-6-5-7(2)9(4)8(6)3;5-4-2-1-3-4;4-3-1-2-3;2*1-3-2;;/h2*6H,1-4H3;4-5H,1-3H2;3-4H,1-2H2;2*3H,1-2H3;;/q4*-1;;;2*+2
InChIKeyPMMKILNWNVNOSN-UHFFFAOYSA-N
MW582.67 g/mol
LogP9.27
Rot. Bonds

About CID 173198594

CID 173198594 (PubChem CID 173198594) has the molecular formula C29H54N2Si2Ti2 and a molecular weight of 582.67 g/mol.

Molecular Properties

Compound NameCID 173198594
PubChem CID173198594
Molecular FormulaC29H54N2Si2Ti2
Molecular Weight582.67 g/mol
Exact Mass582.28
IUPAC Name—
SMILESCC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.C[SiH]C.C[SiH]C.[NH-]C1CC1.[NH-]C1CCC1.[Ti+2].[Ti+2]
InChIInChI=1S/2C9H13.C4H8N.C3H6N.2C2H7Si.2Ti/c2*1-6-5-7(2)9(4)8(6)3;5-4-2-1-3-4;4-3-1-2-3;2*1-3-2;;/h2*6H,1-4H3;4-5H,1-3H2;3-4H,1-2H2;2*3H,1-2H3;;/q4*-1;;;2*+2
InChIKeyPMMKILNWNVNOSN-UHFFFAOYSA-N
XLogP9.27
TPSA47.60 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.67
LogP ≤ 59.27
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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Related Compounds

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CID 173020378
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CID 173269010
ethane;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(2+)
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bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);zirconium(2+)
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cobalt(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)
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Frequently Asked Questions

What is the IUPAC name of CID 173198594?
The IUPAC name of CID 173198594 (CID 173198594) is not available.
What is the SMILES notation for CID 173198594?
The canonical SMILES for CID 173198594 is CC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.C[SiH]C.C[SiH]C.[NH-]C1CC1.[NH-]C1CCC1.[Ti+2].[Ti+2].
What is the InChIKey of CID 173198594?
The InChIKey is PMMKILNWNVNOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.C4H8N.C3H6N.2C2H7Si.2Ti/c2*1-6-5-7(2)9(4)8(6)3;5-4-2-1-3-4;4-3-1-2-3;2*1-3-2;;/h2*6H,1-4H3;4-5H,1-3H2;3-4H,1-2H2;2*3H,1-2H3;;/q4*-1;;;2*+2.
What are the key properties of CID 173198594?
CID 173198594 has a molecular weight of 582.67 g/mol, XLogP of 9.27, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173198594 is sourced from PubChem (CID 173198594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).