bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);bis(titanium(2+));dichloride

C54H78Cl2P2Ti2-2 — CID 21095988

IUPACbis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);bis(titanium(2+));dichloride
SMILESCC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.CC1=[C-]C(C)(C)C(C)=C1C.CC1=[C-]C(C)(C)C(C)=C1C.[Cl-].[Cl-].[Ti+2].[Ti+2]
InChIInChI=1S/2C17H24P.2C10H15.2ClH.2Ti/c2*1-13(2)11-18(12-14(3)4)17-9-15-7-5-6-8-16(15)10-17;2*1-7-6-10(4,5)9(3)8(7)2;;;;/h2*5-10,13-14H,11-12H2,1-4H3;2*1-5H3;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyKJDYNROOLUNQCF-UHFFFAOYSA-L
MW955.81 g/mol
LogP10.18
Rot. Bonds10

About bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);bis(titanium(2+));dichloride

bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);bis(titanium(2+));dichloride (PubChem CID 21095988) has the molecular formula C54H78Cl2P2Ti2-2 and a molecular weight of 955.81 g/mol. Its IUPAC name is bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);bis(titanium(2+));dichloride.

Molecular Properties

Compound Namebis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);bis(titanium(2+));dichloride
PubChem CID21095988
Molecular FormulaC54H78Cl2P2Ti2-2
Molecular Weight955.81 g/mol
Exact Mass954.39
IUPAC Namebis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);bis(titanium(2+));dichloride
SMILESCC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.CC1=[C-]C(C)(C)C(C)=C1C.CC1=[C-]C(C)(C)C(C)=C1C.[Cl-].[Cl-].[Ti+2].[Ti+2]
InChIInChI=1S/2C17H24P.2C10H15.2ClH.2Ti/c2*1-13(2)11-18(12-14(3)4)17-9-15-7-5-6-8-16(15)10-17;2*1-7-6-10(4,5)9(3)8(7)2;;;;/h2*5-10,13-14H,11-12H2,1-4H3;2*1-5H3;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyKJDYNROOLUNQCF-UHFFFAOYSA-L
XLogP10.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.81
LogP ≤ 510.18
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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CID 170847510
dichlorozirconium;1H-inden-1-ide;1-(1H-inden-1-yl)-1H-indene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride
CID 19077877
1,2-dimethyl-5,6-dihydro-3H-cyclopenta[c]diphosphol-6-ide;1H-inden-1-ide;titanium(4+);dichloride
CID 21094859
Cyclopenta-1,4-dien-1-yl-ethyl-inden-1-id-1-ylphosphane;titanium(4+);dichloride
CID 21094875
CID 21094900
CID 21094900
Cyclopenta-1,4-dien-1-yl-inden-1-id-1-yl-phenylphosphane;titanium(4+);dichloride
CID 21094907
1H-inden-1-id-2-yl-[1H-inden-1-id-2-yl(methyl)phosphanyl]-methylphosphane;titanium(4+);dichloride
CID 21094928
2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-[1H-inden-1-id-2-yl(methyl)phosphanyl]-methylphosphane;titanium(4+);dichloride
CID 21094935
ethyl-bis(1H-inden-1-id-2-yl)phosphane;hafnium(4+);dichloride
CID 21094953
ethyl-bis(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride
CID 21094956
ethyl-bis(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride
CID 21094958

Frequently Asked Questions

What is the IUPAC name of bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);bis(titanium(2+));dichloride?
The IUPAC name of bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);bis(titanium(2+));dichloride (CID 21095988) is bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);bis(titanium(2+));dichloride.
What is the SMILES notation for bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);bis(titanium(2+));dichloride?
The canonical SMILES for bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);bis(titanium(2+));dichloride is CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.CC1=[C-]C(C)(C)C(C)=C1C.CC1=[C-]C(C)(C)C(C)=C1C.[Cl-].[Cl-].[Ti+2].[Ti+2].
What is the InChIKey of bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);bis(titanium(2+));dichloride?
The InChIKey is KJDYNROOLUNQCF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H24P.2C10H15.2ClH.2Ti/c2*1-13(2)11-18(12-14(3)4)17-9-15-7-5-6-8-16(15)10-17;2*1-7-6-10(4,5)9(3)8(7)2;;;;/h2*5-10,13-14H,11-12H2,1-4H3;2*1-5H3;2*1H;;/q4*-1;;;2*+2/p-2.
What are the key properties of bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);bis(titanium(2+));dichloride?
bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);bis(titanium(2+));dichloride has a molecular weight of 955.81 g/mol, XLogP of 10.18, 10 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-bis(2-methylpropyl)phosphane);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);bis(titanium(2+));dichloride is sourced from PubChem (CID 21095988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).