CID 87702745

C70H69Cl2SiZr-3 — CID 87702745

IUPAC—
SMILESCCC(C)c1cc2c(-c3ccccc3-c3ccccc3)c(C(C)(C)C)ccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3-c3ccccc3)c(C(C)(C)C)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C29H31.C12H7Si.2ClH.Zr/c2*1-6-20(2)23-18-22-16-17-27(29(3,4)5)28(26(22)19-23)25-15-11-10-14-24(25)21-12-8-7-9-13-21;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*7-20H,6H2,1-5H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyDFMKVYRGOHKGQA-UHFFFAOYSA-L
MW1100.54 g/mol
LogP19.91
Rot. Bonds8

About CID 87702745

CID 87702745 (PubChem CID 87702745) has the molecular formula C70H69Cl2SiZr-3 and a molecular weight of 1100.54 g/mol.

Molecular Properties

Compound NameCID 87702745
PubChem CID87702745
Molecular FormulaC70H69Cl2SiZr-3
Molecular Weight1100.54 g/mol
Exact Mass1097.36
IUPAC Name—
SMILESCCC(C)c1cc2c(-c3ccccc3-c3ccccc3)c(C(C)(C)C)ccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3-c3ccccc3)c(C(C)(C)C)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C29H31.C12H7Si.2ClH.Zr/c2*1-6-20(2)23-18-22-16-17-27(29(3,4)5)28(26(22)19-23)25-15-11-10-14-24(25)21-12-8-7-9-13-21;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*7-20H,6H2,1-5H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyDFMKVYRGOHKGQA-UHFFFAOYSA-L
XLogP19.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.54
LogP ≤ 519.91
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 87702745?
The IUPAC name of CID 87702745 (CID 87702745) is not available.
What is the SMILES notation for CID 87702745?
The canonical SMILES for CID 87702745 is CCC(C)c1cc2c(-c3ccccc3-c3ccccc3)c(C(C)(C)C)ccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3-c3ccccc3)c(C(C)(C)C)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87702745?
The InChIKey is DFMKVYRGOHKGQA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C29H31.C12H7Si.2ClH.Zr/c2*1-6-20(2)23-18-22-16-17-27(29(3,4)5)28(26(22)19-23)25-15-11-10-14-24(25)21-12-8-7-9-13-21;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*7-20H,6H2,1-5H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87702745?
CID 87702745 has a molecular weight of 1100.54 g/mol, XLogP of 19.91, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87702745 is sourced from PubChem (CID 87702745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).