CID 87191552

C47H55Cl3Zr-4 — CID 87191552

IUPAC—
SMILESC=[Zr].C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cl.Cl.Clc1c[c-]ccc1.[C-]1=CC=CC1.[c-]1ccccc1
InChIInChI=1S/C29H37.C6H4Cl.C6H5.C5H5.CH2.2ClH.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;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-4-5-3-1;;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;1-2,4-5H;1-5H;1-3H,4H2;1H2;2*1H;/q4*-1;;;;
InChIKeyNUYAGOPJAHDMHN-UHFFFAOYSA-N
MW817.54 g/mol
LogP13.71
Rot. Bonds

About CID 87191552

CID 87191552 (PubChem CID 87191552) has the molecular formula C47H55Cl3Zr-4 and a molecular weight of 817.54 g/mol.

Molecular Properties

Compound NameCID 87191552
PubChem CID87191552
Molecular FormulaC47H55Cl3Zr-4
Molecular Weight817.54 g/mol
Exact Mass814.24
IUPAC Name—
SMILESC=[Zr].C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cl.Cl.Clc1c[c-]ccc1.[C-]1=CC=CC1.[c-]1ccccc1
InChIInChI=1S/C29H37.C6H4Cl.C6H5.C5H5.CH2.2ClH.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;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-4-5-3-1;;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;1-2,4-5H;1-5H;1-3H,4H2;1H2;2*1H;/q4*-1;;;;
InChIKeyNUYAGOPJAHDMHN-UHFFFAOYSA-N
XLogP13.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.54
LogP ≤ 513.71
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 87191552?
The IUPAC name of CID 87191552 (CID 87191552) is not available.
What is the SMILES notation for CID 87191552?
The canonical SMILES for CID 87191552 is C=[Zr].C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cl.Cl.Clc1c[c-]ccc1.[C-]1=CC=CC1.[c-]1ccccc1.
What is the InChIKey of CID 87191552?
The InChIKey is NUYAGOPJAHDMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37.C6H4Cl.C6H5.C5H5.CH2.2ClH.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;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-4-5-3-1;;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;1-2,4-5H;1-5H;1-3H,4H2;1H2;2*1H;/q4*-1;;;;.
What are the key properties of CID 87191552?
CID 87191552 has a molecular weight of 817.54 g/mol, XLogP of 13.71, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87191552 is sourced from PubChem (CID 87191552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).