CID 87161456

C46H54Cl2SiZr-4 — CID 87161456

IUPAC—
SMILESC[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cl.Cl.[C-]1=CC=CC1.[Si]=[Zr].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C29H37.2C6H5.C5H5.2ClH.Si.Zr/c1-18-25-22-17-19-13-9-10-14-20(19)24(22)21-15-11-12-16-23(21)29(25,8)28(6,7)27(4,5)26(18,2)3;2*1-2-4-6-5-3-1;1-2-4-5-3-1;;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;2*1-5H;1-3H,4H2;2*1H;;/q4*-1;;;;
InChIKeyKDUGFRFDXAKHQX-UHFFFAOYSA-N
MW797.15 g/mol
LogP12.71
Rot. Bonds

About CID 87161456

CID 87161456 (PubChem CID 87161456) has the molecular formula C46H54Cl2SiZr-4 and a molecular weight of 797.15 g/mol.

Molecular Properties

Compound NameCID 87161456
PubChem CID87161456
Molecular FormulaC46H54Cl2SiZr-4
Molecular Weight797.15 g/mol
Exact Mass794.24
IUPAC Name—
SMILESC[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cl.Cl.[C-]1=CC=CC1.[Si]=[Zr].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C29H37.2C6H5.C5H5.2ClH.Si.Zr/c1-18-25-22-17-19-13-9-10-14-20(19)24(22)21-15-11-12-16-23(21)29(25,8)28(6,7)27(4,5)26(18,2)3;2*1-2-4-6-5-3-1;1-2-4-5-3-1;;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;2*1-5H;1-3H,4H2;2*1H;;/q4*-1;;;;
InChIKeyKDUGFRFDXAKHQX-UHFFFAOYSA-N
XLogP12.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.15
LogP ≤ 512.71
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 87161456?
The IUPAC name of CID 87161456 (CID 87161456) is not available.
What is the SMILES notation for CID 87161456?
The canonical SMILES for CID 87161456 is C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cl.Cl.[C-]1=CC=CC1.[Si]=[Zr].[c-]1ccccc1.[c-]1ccccc1.
What is the InChIKey of CID 87161456?
The InChIKey is KDUGFRFDXAKHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37.2C6H5.C5H5.2ClH.Si.Zr/c1-18-25-22-17-19-13-9-10-14-20(19)24(22)21-15-11-12-16-23(21)29(25,8)28(6,7)27(4,5)26(18,2)3;2*1-2-4-6-5-3-1;1-2-4-5-3-1;;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;2*1-5H;1-3H,4H2;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87161456?
CID 87161456 has a molecular weight of 797.15 g/mol, XLogP of 12.71, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87161456 is sourced from PubChem (CID 87161456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).