CID 161345102

C42H50Cl2Hf-2 — CID 161345102

IUPAC—
SMILESCC(=[Hf+2])c1ccccc1.C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.[Cl-].[Cl-].c1cc[cH-]c1
InChIInChI=1S/C29H37.C8H8.C5H5.2ClH.Hf/c1-18-25-22-17-19-13-9-10-14-20(19)24(22)21-15-11-12-16-23(21)29(25,8)28(6,7)27(4,5)26(18,2)3;1-2-8-6-4-3-5-7-8;1-2-4-5-3-1;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;3-7H,1H3;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyFIJSMELISDBOAK-UHFFFAOYSA-L
MW804.26 g/mol
LogP5.15
Rot. Bonds1

About CID 161345102

CID 161345102 (PubChem CID 161345102) has the molecular formula C42H50Cl2Hf-2 and a molecular weight of 804.26 g/mol.

Molecular Properties

Compound NameCID 161345102
PubChem CID161345102
Molecular FormulaC42H50Cl2Hf-2
Molecular Weight804.26 g/mol
Exact Mass804.28
IUPAC Name—
SMILESCC(=[Hf+2])c1ccccc1.C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.[Cl-].[Cl-].c1cc[cH-]c1
InChIInChI=1S/C29H37.C8H8.C5H5.2ClH.Hf/c1-18-25-22-17-19-13-9-10-14-20(19)24(22)21-15-11-12-16-23(21)29(25,8)28(6,7)27(4,5)26(18,2)3;1-2-8-6-4-3-5-7-8;1-2-4-5-3-1;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;3-7H,1H3;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyFIJSMELISDBOAK-UHFFFAOYSA-L
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.26
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161345102?
The IUPAC name of CID 161345102 (CID 161345102) is not available.
What is the SMILES notation for CID 161345102?
The canonical SMILES for CID 161345102 is CC(=[Hf+2])c1ccccc1.C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.[Cl-].[Cl-].c1cc[cH-]c1.
What is the InChIKey of CID 161345102?
The InChIKey is FIJSMELISDBOAK-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H37.C8H8.C5H5.2ClH.Hf/c1-18-25-22-17-19-13-9-10-14-20(19)24(22)21-15-11-12-16-23(21)29(25,8)28(6,7)27(4,5)26(18,2)3;1-2-8-6-4-3-5-7-8;1-2-4-5-3-1;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;3-7H,1H3;1-5H;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 161345102?
CID 161345102 has a molecular weight of 804.26 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161345102 is sourced from PubChem (CID 161345102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).