CID 87215423

C57H76Cl2Zr-4 — CID 87215423

IUPAC—
SMILESC=[Zr].CCCCC1[C-]=CC(C(C)(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.C13H21.2C7H7.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;1-5-6-7-11-8-9-12(10-11)13(2,3)4;2*1-7-5-3-2-4-6-7;;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;9-11H,5-7H2,1-4H3;2*3-6H,1H3;1H2;2*1H;/q4*-1;;;;
InChIKeyFXIUCGYVIYHALG-UHFFFAOYSA-N
MW923.36 g/mol
LogP16.50
Rot. Bonds3

About CID 87215423

CID 87215423 (PubChem CID 87215423) has the molecular formula C57H76Cl2Zr-4 and a molecular weight of 923.36 g/mol.

Molecular Properties

Compound NameCID 87215423
PubChem CID87215423
Molecular FormulaC57H76Cl2Zr-4
Molecular Weight923.36 g/mol
Exact Mass920.44
IUPAC Name—
SMILESC=[Zr].CCCCC1[C-]=CC(C(C)(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.C13H21.2C7H7.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;1-5-6-7-11-8-9-12(10-11)13(2,3)4;2*1-7-5-3-2-4-6-7;;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;9-11H,5-7H2,1-4H3;2*3-6H,1H3;1H2;2*1H;/q4*-1;;;;
InChIKeyFXIUCGYVIYHALG-UHFFFAOYSA-N
XLogP16.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.36
LogP ≤ 516.50
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 87215423?
The IUPAC name of CID 87215423 (CID 87215423) is not available.
What is the SMILES notation for CID 87215423?
The canonical SMILES for CID 87215423 is C=[Zr].CCCCC1[C-]=CC(C(C)(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 87215423?
The InChIKey is FXIUCGYVIYHALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37.C13H21.2C7H7.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;1-5-6-7-11-8-9-12(10-11)13(2,3)4;2*1-7-5-3-2-4-6-7;;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;9-11H,5-7H2,1-4H3;2*3-6H,1H3;1H2;2*1H;/q4*-1;;;;.
What are the key properties of CID 87215423?
CID 87215423 has a molecular weight of 923.36 g/mol, XLogP of 16.50, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87215423 is sourced from PubChem (CID 87215423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).