2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-[1H-inden-1-id-2-yl(methyl)phosphanyl]-methylphosphane;titanium(4+);dichloride

C20H22Cl2P2Ti — CID 21094935

IUPAC2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-[1H-inden-1-id-2-yl(methyl)phosphanyl]-methylphosphane;titanium(4+);dichloride
SMILESCP(c1cc2ccccc2[cH-]1)P(C)C1[CH-]C2C=CC=CC2C1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C20H22P2.2ClH.Ti/c1-21(19-11-15-7-3-4-8-16(15)12-19)22(2)20-13-17-9-5-6-10-18(17)14-20;;;/h3-13,17-18,20H,14H2,1-2H3;2*1H;/q-2;;;+4/p-2
InChIKeyKDWWMTRVKNGNSJ-UHFFFAOYSA-L
MW443.12 g/mol
LogP-0.34
Rot. Bonds3

About 2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-[1H-inden-1-id-2-yl(methyl)phosphanyl]-methylphosphane;titanium(4+);dichloride

2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-[1H-inden-1-id-2-yl(methyl)phosphanyl]-methylphosphane;titanium(4+);dichloride (PubChem CID 21094935) has the molecular formula C20H22Cl2P2Ti and a molecular weight of 443.12 g/mol. Its IUPAC name is 2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-[1H-inden-1-id-2-yl(methyl)phosphanyl]-methylphosphane;titanium(4+);dichloride.

Molecular Properties

Compound Name2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-[1H-inden-1-id-2-yl(methyl)phosphanyl]-methylphosphane;titanium(4+);dichloride
PubChem CID21094935
Molecular FormulaC20H22Cl2P2Ti
Molecular Weight443.12 g/mol
Exact Mass442.01
IUPAC Name2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-[1H-inden-1-id-2-yl(methyl)phosphanyl]-methylphosphane;titanium(4+);dichloride
SMILESCP(c1cc2ccccc2[cH-]1)P(C)C1[CH-]C2C=CC=CC2C1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C20H22P2.2ClH.Ti/c1-21(19-11-15-7-3-4-8-16(15)12-19)22(2)20-13-17-9-5-6-10-18(17)14-20;;;/h3-13,17-18,20H,14H2,1-2H3;2*1H;/q-2;;;+4/p-2
InChIKeyKDWWMTRVKNGNSJ-UHFFFAOYSA-L
XLogP-0.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.12
LogP ≤ 5-0.34
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 2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-[1H-inden-1-id-2-yl(methyl)phosphanyl]-methylphosphane;titanium(4+);dichloride?
The IUPAC name of 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) is 2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-[1H-inden-1-id-2-yl(methyl)phosphanyl]-methylphosphane;titanium(4+);dichloride.
What is the SMILES notation for 2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-[1H-inden-1-id-2-yl(methyl)phosphanyl]-methylphosphane;titanium(4+);dichloride?
The canonical SMILES for 2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-[1H-inden-1-id-2-yl(methyl)phosphanyl]-methylphosphane;titanium(4+);dichloride is CP(c1cc2ccccc2[cH-]1)P(C)C1[CH-]C2C=CC=CC2C1.[Cl-].[Cl-].[Ti+4].
What is the InChIKey of 2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-[1H-inden-1-id-2-yl(methyl)phosphanyl]-methylphosphane;titanium(4+);dichloride?
The InChIKey is KDWWMTRVKNGNSJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H22P2.2ClH.Ti/c1-21(19-11-15-7-3-4-8-16(15)12-19)22(2)20-13-17-9-5-6-10-18(17)14-20;;;/h3-13,17-18,20H,14H2,1-2H3;2*1H;/q-2;;;+4/p-2.
What are the key properties of 2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-[1H-inden-1-id-2-yl(methyl)phosphanyl]-methylphosphane;titanium(4+);dichloride?
2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-[1H-inden-1-id-2-yl(methyl)phosphanyl]-methylphosphane;titanium(4+);dichloride has a molecular weight of 443.12 g/mol, XLogP of -0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,7a-tetrahydro-1H-inden-3-id-2-yl-[1H-inden-1-id-2-yl(methyl)phosphanyl]-methylphosphane;titanium(4+);dichloride is sourced from PubChem (CID 21094935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).