di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;ditert-butyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride

C34H48Cl2P2Ti — CID 87829053

IUPACdi(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;ditert-butyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride
SMILESCC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.CCC(C)P(c1cc2ccccc2[cH-]1)C(C)CC.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/2C17H24P.2ClH.Ti/c1-16(2,3)18(17(4,5)6)15-11-13-9-7-8-10-14(13)12-15;1-5-13(3)18(14(4)6-2)17-11-15-9-7-8-10-16(15)12-17;;;/h7-12H,1-6H3;7-14H,5-6H2,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyNOIVZWMYFUJMFI-UHFFFAOYSA-L
MW637.48 g/mol
LogP4.53
Rot. Bonds6

About di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;ditert-butyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride

di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;ditert-butyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride (PubChem CID 87829053) has the molecular formula C34H48Cl2P2Ti and a molecular weight of 637.48 g/mol. Its IUPAC name is di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;ditert-butyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride.

Molecular Properties

Compound Namedi(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;ditert-butyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride
PubChem CID87829053
Molecular FormulaC34H48Cl2P2Ti
Molecular Weight637.48 g/mol
Exact Mass636.21
IUPAC Namedi(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;ditert-butyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride
SMILESCC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.CCC(C)P(c1cc2ccccc2[cH-]1)C(C)CC.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/2C17H24P.2ClH.Ti/c1-16(2,3)18(17(4,5)6)15-11-13-9-7-8-10-14(13)12-15;1-5-13(3)18(14(4)6-2)17-11-15-9-7-8-10-16(15)12-17;;;/h7-12H,1-6H3;7-14H,5-6H2,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyNOIVZWMYFUJMFI-UHFFFAOYSA-L
XLogP4.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.48
LogP ≤ 54.53
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 di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;ditert-butyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride?
The IUPAC name of di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;ditert-butyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride (CID 87829053) is di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;ditert-butyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride.
What is the SMILES notation for di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;ditert-butyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride?
The canonical SMILES for di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;ditert-butyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride is CC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.CCC(C)P(c1cc2ccccc2[cH-]1)C(C)CC.[Cl-].[Cl-].[Ti+4].
What is the InChIKey of di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;ditert-butyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride?
The InChIKey is NOIVZWMYFUJMFI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H24P.2ClH.Ti/c1-16(2,3)18(17(4,5)6)15-11-13-9-7-8-10-14(13)12-15;1-5-13(3)18(14(4)6-2)17-11-15-9-7-8-10-16(15)12-17;;;/h7-12H,1-6H3;7-14H,5-6H2,1-4H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;ditert-butyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride?
di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;ditert-butyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride has a molecular weight of 637.48 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;ditert-butyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride is sourced from PubChem (CID 87829053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).