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

C47H40P2Ti — CID 159889901

IUPACbis(1H-inden-1-id-2-yl(diphenyl)phosphane);penta-1,3-diene;titanium(2+)
SMILESC=CC=CC.[Ti+2].c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1.c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1
InChIInChI=1S/2C21H16P.C5H8.Ti/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;1-3-5-4-2;/h2*1-16H;3-5H,1H2,2H3;/q2*-1;;+2
InChIKeyTUPJMEFKRFXKQP-UHFFFAOYSA-N
MW714.65 g/mol
LogP10.38
Rot. Bonds7

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

bis(1H-inden-1-id-2-yl(diphenyl)phosphane);penta-1,3-diene;titanium(2+) (PubChem CID 159889901) has the molecular formula C47H40P2Ti and a molecular weight of 714.65 g/mol. Its IUPAC name is bis(1H-inden-1-id-2-yl(diphenyl)phosphane);penta-1,3-diene;titanium(2+).

Molecular Properties

Compound Namebis(1H-inden-1-id-2-yl(diphenyl)phosphane);penta-1,3-diene;titanium(2+)
PubChem CID159889901
Molecular FormulaC47H40P2Ti
Molecular Weight714.65 g/mol
Exact Mass714.21
IUPAC Namebis(1H-inden-1-id-2-yl(diphenyl)phosphane);penta-1,3-diene;titanium(2+)
SMILESC=CC=CC.[Ti+2].c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1.c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1
InChIInChI=1S/2C21H16P.C5H8.Ti/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;1-3-5-4-2;/h2*1-16H;3-5H,1H2,2H3;/q2*-1;;+2
InChIKeyTUPJMEFKRFXKQP-UHFFFAOYSA-N
XLogP10.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.65
LogP ≤ 510.38
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'}

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Frequently Asked Questions

What is the IUPAC name of bis(1H-inden-1-id-2-yl(diphenyl)phosphane);penta-1,3-diene;titanium(2+)?
The IUPAC name of bis(1H-inden-1-id-2-yl(diphenyl)phosphane);penta-1,3-diene;titanium(2+) (CID 159889901) is bis(1H-inden-1-id-2-yl(diphenyl)phosphane);penta-1,3-diene;titanium(2+).
What is the SMILES notation for bis(1H-inden-1-id-2-yl(diphenyl)phosphane);penta-1,3-diene;titanium(2+)?
The canonical SMILES for bis(1H-inden-1-id-2-yl(diphenyl)phosphane);penta-1,3-diene;titanium(2+) is C=CC=CC.[Ti+2].c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1.c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1.
What is the InChIKey of bis(1H-inden-1-id-2-yl(diphenyl)phosphane);penta-1,3-diene;titanium(2+)?
The InChIKey is TUPJMEFKRFXKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H16P.C5H8.Ti/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;1-3-5-4-2;/h2*1-16H;3-5H,1H2,2H3;/q2*-1;;+2.
What are the key properties of bis(1H-inden-1-id-2-yl(diphenyl)phosphane);penta-1,3-diene;titanium(2+)?
bis(1H-inden-1-id-2-yl(diphenyl)phosphane);penta-1,3-diene;titanium(2+) has a molecular weight of 714.65 g/mol, XLogP of 10.38, 7 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(diphenyl)phosphane);penta-1,3-diene;titanium(2+) is sourced from PubChem (CID 159889901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).