CID 159586150

C47H64Cl2Zr-2 — CID 159586150

IUPAC—
SMILESC[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.[Cl-].[Cl-].[Zr+2]=C(C1CCCCC1)C1CCCCC1.c1cc[cH-]c1
InChIInChI=1S/C29H37.C13H22.C5H5.2ClH.Zr/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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;12-13H,1-10H2;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyHNIRETGHBSWBCV-UHFFFAOYSA-L
MW791.16 g/mol
LogP7.25
Rot. Bonds2

About CID 159586150

CID 159586150 (PubChem CID 159586150) has the molecular formula C47H64Cl2Zr-2 and a molecular weight of 791.16 g/mol.

Molecular Properties

Compound NameCID 159586150
PubChem CID159586150
Molecular FormulaC47H64Cl2Zr-2
Molecular Weight791.16 g/mol
Exact Mass788.34
IUPAC Name—
SMILESC[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.[Cl-].[Cl-].[Zr+2]=C(C1CCCCC1)C1CCCCC1.c1cc[cH-]c1
InChIInChI=1S/C29H37.C13H22.C5H5.2ClH.Zr/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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;12-13H,1-10H2;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyHNIRETGHBSWBCV-UHFFFAOYSA-L
XLogP7.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.16
LogP ≤ 57.25
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 159586150?
The IUPAC name of CID 159586150 (CID 159586150) is not available.
What is the SMILES notation for CID 159586150?
The canonical SMILES for CID 159586150 is C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.[Cl-].[Cl-].[Zr+2]=C(C1CCCCC1)C1CCCCC1.c1cc[cH-]c1.
What is the InChIKey of CID 159586150?
The InChIKey is HNIRETGHBSWBCV-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H37.C13H22.C5H5.2ClH.Zr/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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;12-13H,1-10H2;1-5H;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 159586150?
CID 159586150 has a molecular weight of 791.16 g/mol, XLogP of 7.25, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159586150 is sourced from PubChem (CID 159586150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).