bis(1H-inden-1-id-2-yl-di(propan-2-yl)phosphane);titanium(4+);dichloride

C30H40Cl2P2Ti — CID 21096564

IUPACbis(1H-inden-1-id-2-yl-di(propan-2-yl)phosphane);titanium(4+);dichloride
SMILESCC(C)P(c1cc2ccccc2[cH-]1)C(C)C.CC(C)P(c1cc2ccccc2[cH-]1)C(C)C.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/2C15H20P.2ClH.Ti/c2*1-11(2)16(12(3)4)15-9-13-7-5-6-8-14(13)10-15;;;/h2*5-12H,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyVRQSUIWZHWBMNY-UHFFFAOYSA-L
MW581.37 g/mol
LogP2.97
Rot. Bonds6

About bis(1H-inden-1-id-2-yl-di(propan-2-yl)phosphane);titanium(4+);dichloride

bis(1H-inden-1-id-2-yl-di(propan-2-yl)phosphane);titanium(4+);dichloride (PubChem CID 21096564) has the molecular formula C30H40Cl2P2Ti and a molecular weight of 581.37 g/mol. Its IUPAC name is bis(1H-inden-1-id-2-yl-di(propan-2-yl)phosphane);titanium(4+);dichloride.

Molecular Properties

Compound Namebis(1H-inden-1-id-2-yl-di(propan-2-yl)phosphane);titanium(4+);dichloride
PubChem CID21096564
Molecular FormulaC30H40Cl2P2Ti
Molecular Weight581.37 g/mol
Exact Mass580.15
IUPAC Namebis(1H-inden-1-id-2-yl-di(propan-2-yl)phosphane);titanium(4+);dichloride
SMILESCC(C)P(c1cc2ccccc2[cH-]1)C(C)C.CC(C)P(c1cc2ccccc2[cH-]1)C(C)C.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/2C15H20P.2ClH.Ti/c2*1-11(2)16(12(3)4)15-9-13-7-5-6-8-14(13)10-15;;;/h2*5-12H,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyVRQSUIWZHWBMNY-UHFFFAOYSA-L
XLogP2.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.37
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of bis(1H-inden-1-id-2-yl-di(propan-2-yl)phosphane);titanium(4+);dichloride?
The IUPAC name of bis(1H-inden-1-id-2-yl-di(propan-2-yl)phosphane);titanium(4+);dichloride (CID 21096564) is bis(1H-inden-1-id-2-yl-di(propan-2-yl)phosphane);titanium(4+);dichloride.
What is the SMILES notation for bis(1H-inden-1-id-2-yl-di(propan-2-yl)phosphane);titanium(4+);dichloride?
The canonical SMILES for bis(1H-inden-1-id-2-yl-di(propan-2-yl)phosphane);titanium(4+);dichloride is CC(C)P(c1cc2ccccc2[cH-]1)C(C)C.CC(C)P(c1cc2ccccc2[cH-]1)C(C)C.[Cl-].[Cl-].[Ti+4].
What is the InChIKey of bis(1H-inden-1-id-2-yl-di(propan-2-yl)phosphane);titanium(4+);dichloride?
The InChIKey is VRQSUIWZHWBMNY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H20P.2ClH.Ti/c2*1-11(2)16(12(3)4)15-9-13-7-5-6-8-14(13)10-15;;;/h2*5-12H,1-4H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(1H-inden-1-id-2-yl-di(propan-2-yl)phosphane);titanium(4+);dichloride?
bis(1H-inden-1-id-2-yl-di(propan-2-yl)phosphane);titanium(4+);dichloride has a molecular weight of 581.37 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-inden-1-id-2-yl-di(propan-2-yl)phosphane);titanium(4+);dichloride is sourced from PubChem (CID 21096564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).