dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1,9-dihydrofluoren-1-ide;titanium(4+);dichloride

C34H37Cl2PTi — CID 87828214

IUPACdicyclohexyl(1H-inden-1-id-2-yl)phosphane;1,9-dihydrofluoren-1-ide;titanium(4+);dichloride
SMILES[Cl-].[Cl-].[Ti+4].[c-]1cccc2c1Cc1ccccc1-2.c1ccc2[cH-]c(P(C3CCCCC3)C3CCCCC3)cc2c1
InChIInChI=1S/C21H28P.C13H9.2ClH.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;;;/h7-10,15-16,19-20H,1-6,11-14H2;1-5,7-8H,9H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyOHXXLVAPTCBPDY-UHFFFAOYSA-L
MW595.42 g/mol
LogP3.39
Rot. Bonds3

About dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1,9-dihydrofluoren-1-ide;titanium(4+);dichloride

dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1,9-dihydrofluoren-1-ide;titanium(4+);dichloride (PubChem CID 87828214) has the molecular formula C34H37Cl2PTi and a molecular weight of 595.42 g/mol. Its IUPAC name is dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1,9-dihydrofluoren-1-ide;titanium(4+);dichloride.

Molecular Properties

Compound Namedicyclohexyl(1H-inden-1-id-2-yl)phosphane;1,9-dihydrofluoren-1-ide;titanium(4+);dichloride
PubChem CID87828214
Molecular FormulaC34H37Cl2PTi
Molecular Weight595.42 g/mol
Exact Mass594.15
IUPAC Namedicyclohexyl(1H-inden-1-id-2-yl)phosphane;1,9-dihydrofluoren-1-ide;titanium(4+);dichloride
SMILES[Cl-].[Cl-].[Ti+4].[c-]1cccc2c1Cc1ccccc1-2.c1ccc2[cH-]c(P(C3CCCCC3)C3CCCCC3)cc2c1
InChIInChI=1S/C21H28P.C13H9.2ClH.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;;;/h7-10,15-16,19-20H,1-6,11-14H2;1-5,7-8H,9H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyOHXXLVAPTCBPDY-UHFFFAOYSA-L
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.42
LogP ≤ 53.39
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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Related Compounds

1,9-dihydrofluoren-1-ide;hafnium(4+);1H-inden-1-id-2-yl(dimethyl)phosphane;dichloride
CID 21096108
1,9-dihydrofluoren-1-ide;hafnium(4+);1H-inden-1-id-2-yl(diphenyl)phosphane;dichloride
CID 21096303
bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(1,9-dihydrofluoren-1-ide);bis(zirconium(2+));dichloride
CID 21096373
dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride
CID 21095996
bis(cyclopenta-1,3-diene);bis(dicyclohexyl(1H-inden-1-id-2-yl)phosphane);bis(titanium(2+));dichloride
CID 21095907
1,9-dihydrofluoren-1-ide;ethene;1H-inden-1-ide;titanium(4+);dichloride
CID 161292139
bis(1,9-dihydrofluoren-1-ide);bis(1H-inden-1-id-2-yl-(2-methylphenyl)phosphane);bis(titanium(2+));dichloride
CID 21096461
1,9-dihydrofluoren-1-ide;1H-inden-1-id-2-yl(diphenyl)phosphane;penta-1,3-diene;titanium(2+)
CID 161016157
bis(1,9-dihydrofluoren-1-ide);zirconium(3+);trichloride
CID 157229521
1,9-dihydrofluoren-1-ide;titanium(4+);trifluoride
CID 173097726
1,9-dihydrofluoren-1-ide;vanadium(4+);trichloride
CID 173274804
1,9-dihydrofluoren-1-ide;1H-inden-1-ide;titanium(2+)
CID 154095887

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1,9-dihydrofluoren-1-ide;titanium(4+);dichloride?
The IUPAC name of dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1,9-dihydrofluoren-1-ide;titanium(4+);dichloride (CID 87828214) is dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1,9-dihydrofluoren-1-ide;titanium(4+);dichloride.
What is the SMILES notation for dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1,9-dihydrofluoren-1-ide;titanium(4+);dichloride?
The canonical SMILES for dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1,9-dihydrofluoren-1-ide;titanium(4+);dichloride is [Cl-].[Cl-].[Ti+4].[c-]1cccc2c1Cc1ccccc1-2.c1ccc2[cH-]c(P(C3CCCCC3)C3CCCCC3)cc2c1.
What is the InChIKey of dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1,9-dihydrofluoren-1-ide;titanium(4+);dichloride?
The InChIKey is OHXXLVAPTCBPDY-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H28P.C13H9.2ClH.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;;;/h7-10,15-16,19-20H,1-6,11-14H2;1-5,7-8H,9H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1,9-dihydrofluoren-1-ide;titanium(4+);dichloride?
dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1,9-dihydrofluoren-1-ide;titanium(4+);dichloride has a molecular weight of 595.42 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1,9-dihydrofluoren-1-ide;titanium(4+);dichloride is sourced from PubChem (CID 87828214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).