CID 21094900

C21H17Cl2PTi — CID 21094900

IUPAC—
SMILES[C-]1=C2C(=CC1)CP2c1ccccc1.[Cl-].[Cl-].[Ti+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C12H10P.C9H7.2ClH.Ti/c1-2-6-11(7-3-1)13-9-10-5-4-8-12(10)13;1-2-5-9-7-3-6-8(9)4-1;;;/h1-3,5-7H,4,9H2;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyJBSXFZLHONHZMI-UHFFFAOYSA-L
MW419.11 g/mol
LogP-0.61
Rot. Bonds1

About CID 21094900

CID 21094900 (PubChem CID 21094900) has the molecular formula C21H17Cl2PTi and a molecular weight of 419.11 g/mol.

Molecular Properties

Compound NameCID 21094900
PubChem CID21094900
Molecular FormulaC21H17Cl2PTi
Molecular Weight419.11 g/mol
Exact Mass417.99
IUPAC Name—
SMILES[C-]1=C2C(=CC1)CP2c1ccccc1.[Cl-].[Cl-].[Ti+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C12H10P.C9H7.2ClH.Ti/c1-2-6-11(7-3-1)13-9-10-5-4-8-12(10)13;1-2-5-9-7-3-6-8(9)4-1;;;/h1-3,5-7H,4,9H2;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyJBSXFZLHONHZMI-UHFFFAOYSA-L
XLogP-0.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.11
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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carbanide;bis(1H-inden-1-ide);titanium(4+)
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dichloromolybdenum;bis(1H-inden-1-ide)
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(1-(diphenylphosphino)-1H-indenyl)lithium
CID 17868944
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Frequently Asked Questions

What is the IUPAC name of CID 21094900?
The IUPAC name of CID 21094900 (CID 21094900) is not available.
What is the SMILES notation for CID 21094900?
The canonical SMILES for CID 21094900 is [C-]1=C2C(=CC1)CP2c1ccccc1.[Cl-].[Cl-].[Ti+4].c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 21094900?
The InChIKey is JBSXFZLHONHZMI-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H10P.C9H7.2ClH.Ti/c1-2-6-11(7-3-1)13-9-10-5-4-8-12(10)13;1-2-5-9-7-3-6-8(9)4-1;;;/h1-3,5-7H,4,9H2;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 21094900?
CID 21094900 has a molecular weight of 419.11 g/mol, XLogP of -0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21094900 is sourced from PubChem (CID 21094900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).