CID 87364348

C51H64Cl2Zr-4 — CID 87364348

IUPAC—
SMILESC=[Zr].CC1=CC(C)[C-]=C1.C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cc1cc[c-]cc1.Cc1cc[c-]cc1.Cl.Cl
InChIInChI=1S/C29H37.C7H9.2C7H7.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;1-6-3-4-7(2)5-6;2*1-7-5-3-2-4-6-7;;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;3,5,7H,1-2H3;2*3-6H,1H3;1H2;2*1H;/q4*-1;;;;
InChIKeyMAGDHWRUMVXRHG-UHFFFAOYSA-N
MW839.20 g/mol
LogP14.31
Rot. Bonds

About CID 87364348

CID 87364348 (PubChem CID 87364348) has the molecular formula C51H64Cl2Zr-4 and a molecular weight of 839.20 g/mol.

Molecular Properties

Compound NameCID 87364348
PubChem CID87364348
Molecular FormulaC51H64Cl2Zr-4
Molecular Weight839.20 g/mol
Exact Mass836.35
IUPAC Name—
SMILESC=[Zr].CC1=CC(C)[C-]=C1.C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cc1cc[c-]cc1.Cc1cc[c-]cc1.Cl.Cl
InChIInChI=1S/C29H37.C7H9.2C7H7.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;1-6-3-4-7(2)5-6;2*1-7-5-3-2-4-6-7;;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;3,5,7H,1-2H3;2*3-6H,1H3;1H2;2*1H;/q4*-1;;;;
InChIKeyMAGDHWRUMVXRHG-UHFFFAOYSA-N
XLogP14.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.20
LogP ≤ 514.31
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 87364348?
The IUPAC name of CID 87364348 (CID 87364348) is not available.
What is the SMILES notation for CID 87364348?
The canonical SMILES for CID 87364348 is C=[Zr].CC1=CC(C)[C-]=C1.C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cc1cc[c-]cc1.Cc1cc[c-]cc1.Cl.Cl.
What is the InChIKey of CID 87364348?
The InChIKey is MAGDHWRUMVXRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37.C7H9.2C7H7.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;1-6-3-4-7(2)5-6;2*1-7-5-3-2-4-6-7;;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;3,5,7H,1-2H3;2*3-6H,1H3;1H2;2*1H;/q4*-1;;;;.
What are the key properties of CID 87364348?
CID 87364348 has a molecular weight of 839.20 g/mol, XLogP of 14.31, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87364348 is sourced from PubChem (CID 87364348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).