CID 87215903

C55H74Cl2Zr-4 — CID 87215903

IUPAC—
SMILESC=[Zr].CC1[C-]=CC(C2(C)C3CC4CC(C3)CC2C4)=C1.C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cl.Cl.[CH2-]C.[c-]1ccccc1
InChIInChI=1S/C29H37.C17H23.C6H5.C2H5.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;1-11-3-4-14(5-11)17(2)15-7-12-6-13(9-15)10-16(17)8-12;1-2-4-6-5-3-1;1-2;;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;4-5,11-13,15-16H,6-10H2,1-2H3;1-5H;1H2,2H3;1H2;2*1H;/q4*-1;;;;
InChIKeyZUHVPGKQNQSHFR-UHFFFAOYSA-N
MW897.33 g/mol
LogP15.49
Rot. Bonds1

About CID 87215903

CID 87215903 (PubChem CID 87215903) has the molecular formula C55H74Cl2Zr-4 and a molecular weight of 897.33 g/mol.

Molecular Properties

Compound NameCID 87215903
PubChem CID87215903
Molecular FormulaC55H74Cl2Zr-4
Molecular Weight897.33 g/mol
Exact Mass894.42
IUPAC Name—
SMILESC=[Zr].CC1[C-]=CC(C2(C)C3CC4CC(C3)CC2C4)=C1.C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cl.Cl.[CH2-]C.[c-]1ccccc1
InChIInChI=1S/C29H37.C17H23.C6H5.C2H5.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;1-11-3-4-14(5-11)17(2)15-7-12-6-13(9-15)10-16(17)8-12;1-2-4-6-5-3-1;1-2;;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;4-5,11-13,15-16H,6-10H2,1-2H3;1-5H;1H2,2H3;1H2;2*1H;/q4*-1;;;;
InChIKeyZUHVPGKQNQSHFR-UHFFFAOYSA-N
XLogP15.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.33
LogP ≤ 515.49
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 87215903?
The IUPAC name of CID 87215903 (CID 87215903) is not available.
What is the SMILES notation for CID 87215903?
The canonical SMILES for CID 87215903 is C=[Zr].CC1[C-]=CC(C2(C)C3CC4CC(C3)CC2C4)=C1.C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cl.Cl.[CH2-]C.[c-]1ccccc1.
What is the InChIKey of CID 87215903?
The InChIKey is ZUHVPGKQNQSHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37.C17H23.C6H5.C2H5.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;1-11-3-4-14(5-11)17(2)15-7-12-6-13(9-15)10-16(17)8-12;1-2-4-6-5-3-1;1-2;;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;4-5,11-13,15-16H,6-10H2,1-2H3;1-5H;1H2,2H3;1H2;2*1H;/q4*-1;;;;.
What are the key properties of CID 87215903?
CID 87215903 has a molecular weight of 897.33 g/mol, XLogP of 15.49, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87215903 is sourced from PubChem (CID 87215903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).