bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride

C52H42Cl2P2Ti2-2 — CID 21096297

About bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride

bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride (PubChem CID 21096297) has the molecular formula C52H42Cl2P2Ti2-2 and a molecular weight of 895.50 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride.

Molecular Properties

• Compound Name: bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride
• PubChem CID: 21096297
• Molecular Formula: C52H42Cl2P2Ti2-2
• Molecular Weight: 895.50 g/mol
• Exact Mass: 894.11
• IUPAC Name: bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride
• SMILES: [C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+2].[Ti+2].c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1.c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1
• InChI: InChI=1S/2C21H16P.2C5H5.2ClH.2Ti/c2*1-3-11-19(12-4-1)22(20-13-5-2-6-14-20)21-15-17-9-7-8-10-18(17)16-21;2*1-2-4-5-3-1;;;;/h2*1-16H;2*1-3H,4H2;2*1H;;/q4*-1;;;2*+2/p-2
• InChIKey: RRTAQVHOLMAPBK-UHFFFAOYSA-L
• XLogP: 5.25
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.50
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride?

The IUPAC name of bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride (CID 21096297) is bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride.

What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride?

The canonical SMILES for bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride is [C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+2].[Ti+2].c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1.c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1.

What is the InChIKey of bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride?

The InChIKey is RRTAQVHOLMAPBK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H16P.2C5H5.2ClH.2Ti/c2*1-3-11-19(12-4-1)22(20-13-5-2-6-14-20)21-15-17-9-7-8-10-18(17)16-21;2*1-2-4-5-3-1;;;;/h2*1-16H;2*1-3H,4H2;2*1H;;/q4*-1;;;2*+2/p-2.

What are the key properties of bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride?

bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride has a molecular weight of 895.50 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride is sourced from PubChem (CID 21096297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).