CID 87702452

C66H77Cl2SiZr-3 — CID 87702452

IUPAC—
SMILESCc1ccc2[cH-]c(C(C)C)cc2c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cc1ccc2[cH-]c(C(C)C)cc2c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C27H35.C12H7Si.2ClH.Zr/c2*1-17(2)20-12-19-11-10-18(3)25(24(19)15-20)21-13-22(26(4,5)6)16-23(14-21)27(7,8)9;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*10-17H,1-9H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyJBRUXTPRZYSYDV-UHFFFAOYSA-L
MW1060.56 g/mol
LogP19.00
Rot. Bonds4

About CID 87702452

CID 87702452 (PubChem CID 87702452) has the molecular formula C66H77Cl2SiZr-3 and a molecular weight of 1060.56 g/mol.

Molecular Properties

Compound NameCID 87702452
PubChem CID87702452
Molecular FormulaC66H77Cl2SiZr-3
Molecular Weight1060.56 g/mol
Exact Mass1057.42
IUPAC Name—
SMILESCc1ccc2[cH-]c(C(C)C)cc2c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cc1ccc2[cH-]c(C(C)C)cc2c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C27H35.C12H7Si.2ClH.Zr/c2*1-17(2)20-12-19-11-10-18(3)25(24(19)15-20)21-13-22(26(4,5)6)16-23(14-21)27(7,8)9;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*10-17H,1-9H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyJBRUXTPRZYSYDV-UHFFFAOYSA-L
XLogP19.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.56
LogP ≤ 519.00
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 87702452?
The IUPAC name of CID 87702452 (CID 87702452) is not available.
What is the SMILES notation for CID 87702452?
The canonical SMILES for CID 87702452 is Cc1ccc2[cH-]c(C(C)C)cc2c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cc1ccc2[cH-]c(C(C)C)cc2c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87702452?
The InChIKey is JBRUXTPRZYSYDV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H35.C12H7Si.2ClH.Zr/c2*1-17(2)20-12-19-11-10-18(3)25(24(19)15-20)21-13-22(26(4,5)6)16-23(14-21)27(7,8)9;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*10-17H,1-9H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87702452?
CID 87702452 has a molecular weight of 1060.56 g/mol, XLogP of 19.00, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87702452 is sourced from PubChem (CID 87702452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).