hafnium(4+);1H-inden-1-id-2-yl(diphenyl)phosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride

C31H31Cl2HfP — CID 21096330

IUPAChafnium(4+);1H-inden-1-id-2-yl(diphenyl)phosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.[Cl-].[Cl-].[Hf+4].c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1
InChIInChI=1S/C21H16P.C10H15.2ClH.Hf/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;1-7-6-10(4,5)9(3)8(7)2;;;/h1-16H;1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyFOCPZTVKYOTZQD-UHFFFAOYSA-L
MW683.96 g/mol
LogP1.43
Rot. Bonds3

About hafnium(4+);1H-inden-1-id-2-yl(diphenyl)phosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride

hafnium(4+);1H-inden-1-id-2-yl(diphenyl)phosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride (PubChem CID 21096330) has the molecular formula C31H31Cl2HfP and a molecular weight of 683.96 g/mol. Its IUPAC name is hafnium(4+);1H-inden-1-id-2-yl(diphenyl)phosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Namehafnium(4+);1H-inden-1-id-2-yl(diphenyl)phosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride
PubChem CID21096330
Molecular FormulaC31H31Cl2HfP
Molecular Weight683.96 g/mol
Exact Mass684.10
IUPAC Namehafnium(4+);1H-inden-1-id-2-yl(diphenyl)phosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.[Cl-].[Cl-].[Hf+4].c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1
InChIInChI=1S/C21H16P.C10H15.2ClH.Hf/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;1-7-6-10(4,5)9(3)8(7)2;;;/h1-16H;1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyFOCPZTVKYOTZQD-UHFFFAOYSA-L
XLogP1.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.96
LogP ≤ 51.43
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 hafnium(4+);1H-inden-1-id-2-yl(diphenyl)phosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride?
The IUPAC name of hafnium(4+);1H-inden-1-id-2-yl(diphenyl)phosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride (CID 21096330) is hafnium(4+);1H-inden-1-id-2-yl(diphenyl)phosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for hafnium(4+);1H-inden-1-id-2-yl(diphenyl)phosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for hafnium(4+);1H-inden-1-id-2-yl(diphenyl)phosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride is CC1=[C-]C(C)(C)C(C)=C1C.[Cl-].[Cl-].[Hf+4].c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1.
What is the InChIKey of hafnium(4+);1H-inden-1-id-2-yl(diphenyl)phosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride?
The InChIKey is FOCPZTVKYOTZQD-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H16P.C10H15.2ClH.Hf/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;1-7-6-10(4,5)9(3)8(7)2;;;/h1-16H;1-5H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of hafnium(4+);1H-inden-1-id-2-yl(diphenyl)phosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride?
hafnium(4+);1H-inden-1-id-2-yl(diphenyl)phosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride has a molecular weight of 683.96 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hafnium(4+);1H-inden-1-id-2-yl(diphenyl)phosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 21096330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).