CID 87448034

C54H64Cl4Zr-4 — CID 87448034

IUPAC—
SMILESC=[Zr].CC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.CC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Clc1c[c-]ccc1.Clc1c[c-]ccc1
InChIInChI=1S/C31H37.C10H15.2C6H4Cl.CH2.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-8-5-6-9(7-8)10(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h12-16H,11H2,1-10H3;6-8H,1-4H3;2*1-2,4-5H;1H2;2*1H;/q4*-1;;;;
InChIKeyOXVPGJFVPFTGHN-UHFFFAOYSA-N
MW946.14 g/mol
LogP16.56
Rot. Bonds

About CID 87448034

CID 87448034 (PubChem CID 87448034) has the molecular formula C54H64Cl4Zr-4 and a molecular weight of 946.14 g/mol.

Molecular Properties

Compound NameCID 87448034
PubChem CID87448034
Molecular FormulaC54H64Cl4Zr-4
Molecular Weight946.14 g/mol
Exact Mass942.28
IUPAC Name—
SMILESC=[Zr].CC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.CC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Clc1c[c-]ccc1.Clc1c[c-]ccc1
InChIInChI=1S/C31H37.C10H15.2C6H4Cl.CH2.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-8-5-6-9(7-8)10(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h12-16H,11H2,1-10H3;6-8H,1-4H3;2*1-2,4-5H;1H2;2*1H;/q4*-1;;;;
InChIKeyOXVPGJFVPFTGHN-UHFFFAOYSA-N
XLogP16.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.14
LogP ≤ 516.56
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 87448034?
The IUPAC name of CID 87448034 (CID 87448034) is not available.
What is the SMILES notation for CID 87448034?
The canonical SMILES for CID 87448034 is C=[Zr].CC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.CC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Clc1c[c-]ccc1.Clc1c[c-]ccc1.
What is the InChIKey of CID 87448034?
The InChIKey is OXVPGJFVPFTGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37.C10H15.2C6H4Cl.CH2.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-8-5-6-9(7-8)10(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h12-16H,11H2,1-10H3;6-8H,1-4H3;2*1-2,4-5H;1H2;2*1H;/q4*-1;;;;.
What are the key properties of CID 87448034?
CID 87448034 has a molecular weight of 946.14 g/mol, XLogP of 16.56, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87448034 is sourced from PubChem (CID 87448034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).