CID 87866719

C37H38Cl2SiZr — CID 87866719

IUPAC—
SMILESCCCc1cc2c(-c3cc(C(C)C)cc(C(C)C)c3)c(C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C25H31.C12H7Si.2ClH.Zr/c1-7-8-19-11-20-10-9-18(6)25(24(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;;;/h9-17H,7-8H2,1-6H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyONVXATKPKRAXDS-UHFFFAOYSA-L
MW672.93 g/mol
LogP10.23
Rot. Bonds5

About CID 87866719

CID 87866719 (PubChem CID 87866719) has the molecular formula C37H38Cl2SiZr and a molecular weight of 672.93 g/mol.

Molecular Properties

Compound NameCID 87866719
PubChem CID87866719
Molecular FormulaC37H38Cl2SiZr
Molecular Weight672.93 g/mol
Exact Mass670.12
IUPAC Name—
SMILESCCCc1cc2c(-c3cc(C(C)C)cc(C(C)C)c3)c(C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C25H31.C12H7Si.2ClH.Zr/c1-7-8-19-11-20-10-9-18(6)25(24(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;;;/h9-17H,7-8H2,1-6H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyONVXATKPKRAXDS-UHFFFAOYSA-L
XLogP10.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.93
LogP ≤ 510.23
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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Related Compounds

CID 87866805
CID 87866805
CID 87866285
CID 87866285
CID 87702966
CID 87702966
CID 87866337
CID 87866337
CID 87866614
CID 87866614
CID 87866700
CID 87866700
CID 173178817
CID 173178817
CID 87703488
CID 87703488
CID 87703181
CID 87703181
CID 87866692
CID 87866692
CID 87866344
CID 87866344
CID 87702663
CID 87702663

Frequently Asked Questions

What is the IUPAC name of CID 87866719?
The IUPAC name of CID 87866719 (CID 87866719) is not available.
What is the SMILES notation for CID 87866719?
The canonical SMILES for CID 87866719 is CCCc1cc2c(-c3cc(C(C)C)cc(C(C)C)c3)c(C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866719?
The InChIKey is ONVXATKPKRAXDS-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H31.C12H7Si.2ClH.Zr/c1-7-8-19-11-20-10-9-18(6)25(24(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;;;/h9-17H,7-8H2,1-6H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866719?
CID 87866719 has a molecular weight of 672.93 g/mol, XLogP of 10.23, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866719 is sourced from PubChem (CID 87866719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).