dichloromethane;hafnium(4+);bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine)

C23H28Cl2HfN6 — CID 139133386

IUPACdichloromethane;hafnium(4+);bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine)
SMILESCN(Cc1ccc[n-]1)Cc1ccc[n-]1.CN(Cc1ccc[n-]1)Cc1ccc[n-]1.ClCCl.[Hf+4]
InChIInChI=1S/2C11H13N3.CH2Cl2.Hf/c2*1-14(8-10-4-2-6-12-10)9-11-5-3-7-13-11;2-1-3;/h2*2-7H,8-9H2,1H3;1H2;/q2*-2;;+4
InChIKeyHGJPCNJTJZRSJQ-UHFFFAOYSA-N
MW637.92 g/mol
LogP3.88
Rot. Bonds8

About dichloromethane;hafnium(4+);bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine)

dichloromethane;hafnium(4+);bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine) (PubChem CID 139133386) has the molecular formula C23H28Cl2HfN6 and a molecular weight of 637.92 g/mol. Its IUPAC name is dichloromethane;hafnium(4+);bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine).

Molecular Properties

Compound Namedichloromethane;hafnium(4+);bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine)
PubChem CID139133386
Molecular FormulaC23H28Cl2HfN6
Molecular Weight637.92 g/mol
Exact Mass638.12
IUPAC Namedichloromethane;hafnium(4+);bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine)
SMILESCN(Cc1ccc[n-]1)Cc1ccc[n-]1.CN(Cc1ccc[n-]1)Cc1ccc[n-]1.ClCCl.[Hf+4]
InChIInChI=1S/2C11H13N3.CH2Cl2.Hf/c2*1-14(8-10-4-2-6-12-10)9-11-5-3-7-13-11;2-1-3;/h2*2-7H,8-9H2,1H3;1H2;/q2*-2;;+4
InChIKeyHGJPCNJTJZRSJQ-UHFFFAOYSA-N
XLogP3.88
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.92
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dichloromethane;hafnium(4+);bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine)?
The IUPAC name of dichloromethane;hafnium(4+);bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine) (CID 139133386) is dichloromethane;hafnium(4+);bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine).
What is the SMILES notation for dichloromethane;hafnium(4+);bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine)?
The canonical SMILES for dichloromethane;hafnium(4+);bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine) is CN(Cc1ccc[n-]1)Cc1ccc[n-]1.CN(Cc1ccc[n-]1)Cc1ccc[n-]1.ClCCl.[Hf+4].
What is the InChIKey of dichloromethane;hafnium(4+);bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine)?
The InChIKey is HGJPCNJTJZRSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H13N3.CH2Cl2.Hf/c2*1-14(8-10-4-2-6-12-10)9-11-5-3-7-13-11;2-1-3;/h2*2-7H,8-9H2,1H3;1H2;/q2*-2;;+4.
What are the key properties of dichloromethane;hafnium(4+);bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine)?
dichloromethane;hafnium(4+);bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine) has a molecular weight of 637.92 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;hafnium(4+);bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine) is sourced from PubChem (CID 139133386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).