CID 87866285

C38H40Cl2SiZr — CID 87866285

IUPAC—
SMILESCCc1cc2c(-c3cc(C(C)C)cc(C(C)C)c3)c(C(C)C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C26H33.C12H7Si.2ClH.Zr/c1-8-19-11-20-9-10-24(18(6)7)26(25(20)12-19)23-14-21(16(2)3)13-22(15-23)17(4)5;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h9-18H,8H2,1-7H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyIAWVZWDGOZVGSH-UHFFFAOYSA-L
MW686.95 g/mol
LogP10.66
Rot. Bonds5

About CID 87866285

CID 87866285 (PubChem CID 87866285) has the molecular formula C38H40Cl2SiZr and a molecular weight of 686.95 g/mol.

Molecular Properties

Compound NameCID 87866285
PubChem CID87866285
Molecular FormulaC38H40Cl2SiZr
Molecular Weight686.95 g/mol
Exact Mass684.13
IUPAC Name—
SMILESCCc1cc2c(-c3cc(C(C)C)cc(C(C)C)c3)c(C(C)C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C26H33.C12H7Si.2ClH.Zr/c1-8-19-11-20-9-10-24(18(6)7)26(25(20)12-19)23-14-21(16(2)3)13-22(15-23)17(4)5;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h9-18H,8H2,1-7H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyIAWVZWDGOZVGSH-UHFFFAOYSA-L
XLogP10.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.95
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87866285?
The IUPAC name of CID 87866285 (CID 87866285) is not available.
What is the SMILES notation for CID 87866285?
The canonical SMILES for CID 87866285 is CCc1cc2c(-c3cc(C(C)C)cc(C(C)C)c3)c(C(C)C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866285?
The InChIKey is IAWVZWDGOZVGSH-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H33.C12H7Si.2ClH.Zr/c1-8-19-11-20-9-10-24(18(6)7)26(25(20)12-19)23-14-21(16(2)3)13-22(15-23)17(4)5;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h9-18H,8H2,1-7H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866285?
CID 87866285 has a molecular weight of 686.95 g/mol, XLogP of 10.66, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866285 is sourced from PubChem (CID 87866285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).