CID 87703124

C70H85Cl2SiZr-3 — CID 87703124

IUPAC—
SMILESCCc1ccc2[cH-]c(CC(C)C)cc2c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCc1ccc2[cH-]c(CC(C)C)cc2c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C29H39.C12H7Si.2ClH.Zr/c2*1-10-21-11-12-22-14-20(13-19(2)3)15-26(22)27(21)23-16-24(28(4,5)6)18-25(17-23)29(7,8)9;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*11-12,14-19H,10,13H2,1-9H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyZDUNYKZWMXSNFI-UHFFFAOYSA-L
MW1116.67 g/mol
LogP19.66
Rot. Bonds8

About CID 87703124

CID 87703124 (PubChem CID 87703124) has the molecular formula C70H85Cl2SiZr-3 and a molecular weight of 1116.67 g/mol.

Molecular Properties

Compound NameCID 87703124
PubChem CID87703124
Molecular FormulaC70H85Cl2SiZr-3
Molecular Weight1116.67 g/mol
Exact Mass1113.49
IUPAC Name—
SMILESCCc1ccc2[cH-]c(CC(C)C)cc2c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCc1ccc2[cH-]c(CC(C)C)cc2c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C29H39.C12H7Si.2ClH.Zr/c2*1-10-21-11-12-22-14-20(13-19(2)3)15-26(22)27(21)23-16-24(28(4,5)6)18-25(17-23)29(7,8)9;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*11-12,14-19H,10,13H2,1-9H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyZDUNYKZWMXSNFI-UHFFFAOYSA-L
XLogP19.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.67
LogP ≤ 519.66
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 87703124?
The IUPAC name of CID 87703124 (CID 87703124) is not available.
What is the SMILES notation for CID 87703124?
The canonical SMILES for CID 87703124 is CCc1ccc2[cH-]c(CC(C)C)cc2c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCc1ccc2[cH-]c(CC(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 87703124?
The InChIKey is ZDUNYKZWMXSNFI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C29H39.C12H7Si.2ClH.Zr/c2*1-10-21-11-12-22-14-20(13-19(2)3)15-26(22)27(21)23-16-24(28(4,5)6)18-25(17-23)29(7,8)9;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*11-12,14-19H,10,13H2,1-9H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87703124?
CID 87703124 has a molecular weight of 1116.67 g/mol, XLogP of 19.66, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87703124 is sourced from PubChem (CID 87703124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).