1,9-dihydrofluoren-1-ide;1H-inden-1-id-2-yl(diphenyl)phosphane;penta-1,3-diene;titanium(2+)

C39H33PTi — CID 161016157

IUPAC1,9-dihydrofluoren-1-ide;1H-inden-1-id-2-yl(diphenyl)phosphane;penta-1,3-diene;titanium(2+)
SMILESC=CC=CC.[Ti+2].[c-]1cccc2c1Cc1ccccc1-2.c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1
InChIInChI=1S/C21H16P.C13H9.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;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-5-4-2;/h1-16H;1-5,7-8H,9H2;3-5H,1H2,2H3;/q2*-1;;+2
InChIKeyXUKAYHCAZWYXAL-UHFFFAOYSA-N
MW580.53 g/mol
LogP9.12
Rot. Bonds4

About 1,9-dihydrofluoren-1-ide;1H-inden-1-id-2-yl(diphenyl)phosphane;penta-1,3-diene;titanium(2+)

1,9-dihydrofluoren-1-ide;1H-inden-1-id-2-yl(diphenyl)phosphane;penta-1,3-diene;titanium(2+) (PubChem CID 161016157) has the molecular formula C39H33PTi and a molecular weight of 580.53 g/mol. Its IUPAC name is 1,9-dihydrofluoren-1-ide;1H-inden-1-id-2-yl(diphenyl)phosphane;penta-1,3-diene;titanium(2+).

Molecular Properties

Compound Name1,9-dihydrofluoren-1-ide;1H-inden-1-id-2-yl(diphenyl)phosphane;penta-1,3-diene;titanium(2+)
PubChem CID161016157
Molecular FormulaC39H33PTi
Molecular Weight580.53 g/mol
Exact Mass580.18
IUPAC Name1,9-dihydrofluoren-1-ide;1H-inden-1-id-2-yl(diphenyl)phosphane;penta-1,3-diene;titanium(2+)
SMILESC=CC=CC.[Ti+2].[c-]1cccc2c1Cc1ccccc1-2.c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1
InChIInChI=1S/C21H16P.C13H9.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;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-5-4-2;/h1-16H;1-5,7-8H,9H2;3-5H,1H2,2H3;/q2*-1;;+2
InChIKeyXUKAYHCAZWYXAL-UHFFFAOYSA-N
XLogP9.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.53
LogP ≤ 59.12
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 1,9-dihydrofluoren-1-ide;1H-inden-1-id-2-yl(diphenyl)phosphane;penta-1,3-diene;titanium(2+)?
The IUPAC name of 1,9-dihydrofluoren-1-ide;1H-inden-1-id-2-yl(diphenyl)phosphane;penta-1,3-diene;titanium(2+) (CID 161016157) is 1,9-dihydrofluoren-1-ide;1H-inden-1-id-2-yl(diphenyl)phosphane;penta-1,3-diene;titanium(2+).
What is the SMILES notation for 1,9-dihydrofluoren-1-ide;1H-inden-1-id-2-yl(diphenyl)phosphane;penta-1,3-diene;titanium(2+)?
The canonical SMILES for 1,9-dihydrofluoren-1-ide;1H-inden-1-id-2-yl(diphenyl)phosphane;penta-1,3-diene;titanium(2+) is C=CC=CC.[Ti+2].[c-]1cccc2c1Cc1ccccc1-2.c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1.
What is the InChIKey of 1,9-dihydrofluoren-1-ide;1H-inden-1-id-2-yl(diphenyl)phosphane;penta-1,3-diene;titanium(2+)?
The InChIKey is XUKAYHCAZWYXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16P.C13H9.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;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-5-4-2;/h1-16H;1-5,7-8H,9H2;3-5H,1H2,2H3;/q2*-1;;+2.
What are the key properties of 1,9-dihydrofluoren-1-ide;1H-inden-1-id-2-yl(diphenyl)phosphane;penta-1,3-diene;titanium(2+)?
1,9-dihydrofluoren-1-ide;1H-inden-1-id-2-yl(diphenyl)phosphane;penta-1,3-diene;titanium(2+) has a molecular weight of 580.53 g/mol, XLogP of 9.12, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dihydrofluoren-1-ide;1H-inden-1-id-2-yl(diphenyl)phosphane;penta-1,3-diene;titanium(2+) is sourced from PubChem (CID 161016157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).