CID 87703792

C70H85Cl2SiZr-3 — CID 87703792

IUPAC—
SMILESCC(C)c1cc(-c2c(C(C)(C)C)ccc3[cH-]c(C(C)(C)C)cc23)cc(C(C)C)c1.CC(C)c1cc(-c2c(C(C)(C)C)ccc3[cH-]c(C(C)(C)C)cc23)cc(C(C)C)c1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C29H39.C12H7Si.2ClH.Zr/c2*1-18(2)21-13-22(19(3)4)15-23(14-21)27-25-17-24(28(5,6)7)16-20(25)11-12-26(27)29(8,9)10;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*11-19H,1-10H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyKPSQYAQRSULSPD-UHFFFAOYSA-L
MW1116.67 g/mol
LogP20.63
Rot. Bonds6

About CID 87703792

CID 87703792 (PubChem CID 87703792) has the molecular formula C70H85Cl2SiZr-3 and a molecular weight of 1116.67 g/mol.

Molecular Properties

Compound NameCID 87703792
PubChem CID87703792
Molecular FormulaC70H85Cl2SiZr-3
Molecular Weight1116.67 g/mol
Exact Mass1113.49
IUPAC Name—
SMILESCC(C)c1cc(-c2c(C(C)(C)C)ccc3[cH-]c(C(C)(C)C)cc23)cc(C(C)C)c1.CC(C)c1cc(-c2c(C(C)(C)C)ccc3[cH-]c(C(C)(C)C)cc23)cc(C(C)C)c1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C29H39.C12H7Si.2ClH.Zr/c2*1-18(2)21-13-22(19(3)4)15-23(14-21)27-25-17-24(28(5,6)7)16-20(25)11-12-26(27)29(8,9)10;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*11-19H,1-10H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyKPSQYAQRSULSPD-UHFFFAOYSA-L
XLogP20.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.67
LogP ≤ 520.63
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 87703792?
The IUPAC name of CID 87703792 (CID 87703792) is not available.
What is the SMILES notation for CID 87703792?
The canonical SMILES for CID 87703792 is CC(C)c1cc(-c2c(C(C)(C)C)ccc3[cH-]c(C(C)(C)C)cc23)cc(C(C)C)c1.CC(C)c1cc(-c2c(C(C)(C)C)ccc3[cH-]c(C(C)(C)C)cc23)cc(C(C)C)c1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87703792?
The InChIKey is KPSQYAQRSULSPD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C29H39.C12H7Si.2ClH.Zr/c2*1-18(2)21-13-22(19(3)4)15-23(14-21)27-25-17-24(28(5,6)7)16-20(25)11-12-26(27)29(8,9)10;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*11-19H,1-10H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87703792?
CID 87703792 has a molecular weight of 1116.67 g/mol, XLogP of 20.63, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87703792 is sourced from PubChem (CID 87703792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).