CID 87866237

C36H36Cl2SiZr — CID 87866237

IUPAC—
SMILESCCCc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1cc(C)cc(C)c1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C24H29.C12H7Si.2ClH.Zr/c1-7-8-18-9-10-19-14-21(24(4,5)6)15-22(19)23(18)20-12-16(2)11-17(3)13-20;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h9-15H,7-8H2,1-6H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyNJLNADHWYVXFSM-UHFFFAOYSA-L
MW658.90 g/mol
LogP9.59
Rot. Bonds3

About CID 87866237

CID 87866237 (PubChem CID 87866237) has the molecular formula C36H36Cl2SiZr and a molecular weight of 658.90 g/mol.

Molecular Properties

Compound NameCID 87866237
PubChem CID87866237
Molecular FormulaC36H36Cl2SiZr
Molecular Weight658.90 g/mol
Exact Mass656.10
IUPAC Name—
SMILESCCCc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1cc(C)cc(C)c1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C24H29.C12H7Si.2ClH.Zr/c1-7-8-18-9-10-19-14-21(24(4,5)6)15-22(19)23(18)20-12-16(2)11-17(3)13-20;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h9-15H,7-8H2,1-6H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyNJLNADHWYVXFSM-UHFFFAOYSA-L
XLogP9.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.90
LogP ≤ 59.59
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 87866396
CID 87866396
CID 87703181
CID 87703181
CID 87866378
CID 87866378
CID 87866437
CID 87866437
CID 87866805
CID 87866805
CID 173229419
CID 173229419
CID 87866557
CID 87866557
CID 87866692
CID 87866692
CID 87866725
CID 87866725
CID 87703076
CID 87703076
CID 87866750
CID 87866750
CID 87703413
CID 87703413

Frequently Asked Questions

What is the IUPAC name of CID 87866237?
The IUPAC name of CID 87866237 (CID 87866237) is not available.
What is the SMILES notation for CID 87866237?
The canonical SMILES for CID 87866237 is CCCc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1cc(C)cc(C)c1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866237?
The InChIKey is NJLNADHWYVXFSM-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H29.C12H7Si.2ClH.Zr/c1-7-8-18-9-10-19-14-21(24(4,5)6)15-22(19)23(18)20-12-16(2)11-17(3)13-20;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h9-15H,7-8H2,1-6H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866237?
CID 87866237 has a molecular weight of 658.90 g/mol, XLogP of 9.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866237 is sourced from PubChem (CID 87866237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).