1H-inden-1-id-2-yl(diphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;titanium(2+)

C36H33PTi — CID 161109050

IUPAC1H-inden-1-id-2-yl(diphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;titanium(2+)
SMILESC=CC=CC.Cc1cc2ccccc2[cH-]1.[Ti+2].c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1
InChIInChI=1S/C21H16P.C10H9.C5H8.Ti/c1-3-11-19(12-4-1)22(20-13-5-2-6-14-20)21-15-17-9-7-8-10-18(17)16-21;1-8-6-9-4-2-3-5-10(9)7-8;1-3-5-4-2;/h1-16H;2-7H,1H3;3-5H,1H2,2H3;/q2*-1;;+2
InChIKeyNJNPFHPVSWDRQV-UHFFFAOYSA-N
MW544.50 g/mol
LogP8.93
Rot. Bonds4

About 1H-inden-1-id-2-yl(diphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;titanium(2+)

1H-inden-1-id-2-yl(diphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;titanium(2+) (PubChem CID 161109050) has the molecular formula C36H33PTi and a molecular weight of 544.50 g/mol. Its IUPAC name is 1H-inden-1-id-2-yl(diphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;titanium(2+).

Molecular Properties

Compound Name1H-inden-1-id-2-yl(diphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;titanium(2+)
PubChem CID161109050
Molecular FormulaC36H33PTi
Molecular Weight544.50 g/mol
Exact Mass544.18
IUPAC Name1H-inden-1-id-2-yl(diphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;titanium(2+)
SMILESC=CC=CC.Cc1cc2ccccc2[cH-]1.[Ti+2].c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1
InChIInChI=1S/C21H16P.C10H9.C5H8.Ti/c1-3-11-19(12-4-1)22(20-13-5-2-6-14-20)21-15-17-9-7-8-10-18(17)16-21;1-8-6-9-4-2-3-5-10(9)7-8;1-3-5-4-2;/h1-16H;2-7H,1H3;3-5H,1H2,2H3;/q2*-1;;+2
InChIKeyNJNPFHPVSWDRQV-UHFFFAOYSA-N
XLogP8.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.50
LogP ≤ 58.93
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1H-inden-1-id-2-yl(diphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;titanium(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1H-inden-1-id-2-yl(diphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;titanium(2+)?
The IUPAC name of 1H-inden-1-id-2-yl(diphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;titanium(2+) (CID 161109050) is 1H-inden-1-id-2-yl(diphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;titanium(2+).
What is the SMILES notation for 1H-inden-1-id-2-yl(diphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;titanium(2+)?
The canonical SMILES for 1H-inden-1-id-2-yl(diphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;titanium(2+) is C=CC=CC.Cc1cc2ccccc2[cH-]1.[Ti+2].c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1.
What is the InChIKey of 1H-inden-1-id-2-yl(diphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;titanium(2+)?
The InChIKey is NJNPFHPVSWDRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16P.C10H9.C5H8.Ti/c1-3-11-19(12-4-1)22(20-13-5-2-6-14-20)21-15-17-9-7-8-10-18(17)16-21;1-8-6-9-4-2-3-5-10(9)7-8;1-3-5-4-2;/h1-16H;2-7H,1H3;3-5H,1H2,2H3;/q2*-1;;+2.
What are the key properties of 1H-inden-1-id-2-yl(diphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;titanium(2+)?
1H-inden-1-id-2-yl(diphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;titanium(2+) has a molecular weight of 544.50 g/mol, XLogP of 8.93, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-inden-1-id-2-yl(diphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;titanium(2+) is sourced from PubChem (CID 161109050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).