CID 175036681

C23H37Cl2PSiTi-5 — CID 175036681

IUPAC—
SMILESC[SiH]C.Cl.Cl.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[Ti].c1ccc(Pc2ccccc2)cc1
InChIInChI=1S/C12H11P.C5H5.C2H7Si.4CH3.2ClH.Ti/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-4-5-3-1;1-3-2;;;;;;;/h1-10,13H;1-3H,4H2;3H,1-2H3;4*1H3;2*1H;/q;-1;;4*-1;;;
InChIKeyHAIMSODPEMWQAX-UHFFFAOYSA-N
MW491.38 g/mol
LogP6.78
Rot. Bonds2

About CID 175036681

CID 175036681 (PubChem CID 175036681) has the molecular formula C23H37Cl2PSiTi-5 and a molecular weight of 491.38 g/mol.

Molecular Properties

Compound NameCID 175036681
PubChem CID175036681
Molecular FormulaC23H37Cl2PSiTi-5
Molecular Weight491.38 g/mol
Exact Mass490.13
IUPAC Name—
SMILESC[SiH]C.Cl.Cl.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[Ti].c1ccc(Pc2ccccc2)cc1
InChIInChI=1S/C12H11P.C5H5.C2H7Si.4CH3.2ClH.Ti/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-4-5-3-1;1-3-2;;;;;;;/h1-10,13H;1-3H,4H2;3H,1-2H3;4*1H3;2*1H;/q;-1;;4*-1;;;
InChIKeyHAIMSODPEMWQAX-UHFFFAOYSA-N
XLogP6.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.38
LogP ≤ 56.78
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 173338562
CID 173338562
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CID 173364836
CID 173364836
benzoic acid;carbanide;cyclopenta-1,3-diene;titanium
CID 173275029
cyclopenta-1,3-diene;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;titanium(2+)
CID 87830483
bis(1,1'-biphenyl);cyclopenta-1,3-diene;iron
CID 173207547
1,1'-biphenyl;bis(cyclopenta-1,3-diene);zirconium(2+)
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Frequently Asked Questions

What is the IUPAC name of CID 175036681?
The IUPAC name of CID 175036681 (CID 175036681) is not available.
What is the SMILES notation for CID 175036681?
The canonical SMILES for CID 175036681 is C[SiH]C.Cl.Cl.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[Ti].c1ccc(Pc2ccccc2)cc1.
What is the InChIKey of CID 175036681?
The InChIKey is HAIMSODPEMWQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11P.C5H5.C2H7Si.4CH3.2ClH.Ti/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-4-5-3-1;1-3-2;;;;;;;/h1-10,13H;1-3H,4H2;3H,1-2H3;4*1H3;2*1H;/q;-1;;4*-1;;;.
What are the key properties of CID 175036681?
CID 175036681 has a molecular weight of 491.38 g/mol, XLogP of 6.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175036681 is sourced from PubChem (CID 175036681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).