ditert-butyl-(4,7-dimethyl-1H-inden-1-id-2-yl)phosphane;titanium(3+);dichloride

C19H28Cl2PTi — CID 87865301

IUPACditert-butyl-(4,7-dimethyl-1H-inden-1-id-2-yl)phosphane;titanium(3+);dichloride
SMILESCc1ccc(C)c2[cH-]c(P(C(C)(C)C)C(C)(C)C)cc12.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C19H28P.2ClH.Ti/c1-13-9-10-14(2)17-12-15(11-16(13)17)20(18(3,4)5)19(6,7)8;;;/h9-12H,1-8H3;2*1H;/q-1;;;+3/p-2
InChIKeyWRAWPMDREGCUQL-UHFFFAOYSA-L
MW406.18 g/mol
LogP-0.11
Rot. Bonds1

About ditert-butyl-(4,7-dimethyl-1H-inden-1-id-2-yl)phosphane;titanium(3+);dichloride

ditert-butyl-(4,7-dimethyl-1H-inden-1-id-2-yl)phosphane;titanium(3+);dichloride (PubChem CID 87865301) has the molecular formula C19H28Cl2PTi and a molecular weight of 406.18 g/mol. Its IUPAC name is ditert-butyl-(4,7-dimethyl-1H-inden-1-id-2-yl)phosphane;titanium(3+);dichloride.

Molecular Properties

Compound Nameditert-butyl-(4,7-dimethyl-1H-inden-1-id-2-yl)phosphane;titanium(3+);dichloride
PubChem CID87865301
Molecular FormulaC19H28Cl2PTi
Molecular Weight406.18 g/mol
Exact Mass405.08
IUPAC Nameditert-butyl-(4,7-dimethyl-1H-inden-1-id-2-yl)phosphane;titanium(3+);dichloride
SMILESCc1ccc(C)c2[cH-]c(P(C(C)(C)C)C(C)(C)C)cc12.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C19H28P.2ClH.Ti/c1-13-9-10-14(2)17-12-15(11-16(13)17)20(18(3,4)5)19(6,7)8;;;/h9-12H,1-8H3;2*1H;/q-1;;;+3/p-2
InChIKeyWRAWPMDREGCUQL-UHFFFAOYSA-L
XLogP-0.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.18
LogP ≤ 5-0.11
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 ditert-butyl-(4,7-dimethyl-1H-inden-1-id-2-yl)phosphane;titanium(3+);dichloride?
The IUPAC name of ditert-butyl-(4,7-dimethyl-1H-inden-1-id-2-yl)phosphane;titanium(3+);dichloride (CID 87865301) is ditert-butyl-(4,7-dimethyl-1H-inden-1-id-2-yl)phosphane;titanium(3+);dichloride.
What is the SMILES notation for ditert-butyl-(4,7-dimethyl-1H-inden-1-id-2-yl)phosphane;titanium(3+);dichloride?
The canonical SMILES for ditert-butyl-(4,7-dimethyl-1H-inden-1-id-2-yl)phosphane;titanium(3+);dichloride is Cc1ccc(C)c2[cH-]c(P(C(C)(C)C)C(C)(C)C)cc12.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of ditert-butyl-(4,7-dimethyl-1H-inden-1-id-2-yl)phosphane;titanium(3+);dichloride?
The InChIKey is WRAWPMDREGCUQL-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H28P.2ClH.Ti/c1-13-9-10-14(2)17-12-15(11-16(13)17)20(18(3,4)5)19(6,7)8;;;/h9-12H,1-8H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of ditert-butyl-(4,7-dimethyl-1H-inden-1-id-2-yl)phosphane;titanium(3+);dichloride?
ditert-butyl-(4,7-dimethyl-1H-inden-1-id-2-yl)phosphane;titanium(3+);dichloride has a molecular weight of 406.18 g/mol, XLogP of -0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-(4,7-dimethyl-1H-inden-1-id-2-yl)phosphane;titanium(3+);dichloride is sourced from PubChem (CID 87865301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).