CID 87481447

C46H40Cl2SiZr-4 — CID 87481447

IUPAC—
SMILESCc1c[cH-]c2cccc(-c3cc4ccccc4c4ccccc34)c12.Cc1ccc2c(c1)[cH-]c1cc(C)ccc12.Cl.Cl.[CH3-].[Si]=[Zr].[c-]1ccccc1
InChIInChI=1S/C24H17.C15H13.C6H5.CH3.2ClH.Si.Zr/c1-16-13-14-17-8-6-12-22(24(16)17)23-15-18-7-2-3-9-19(18)20-10-4-5-11-21(20)23;1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-2-4-6-5-3-1;;;;;/h2-15H,1H3;3-9H,1-2H3;1-5H;1H3;2*1H;;/q4*-1;;;;
InChIKeyBIONMLVVTOXTSR-UHFFFAOYSA-N
MW783.04 g/mol
LogP13.57
Rot. Bonds1

About CID 87481447

CID 87481447 (PubChem CID 87481447) has the molecular formula C46H40Cl2SiZr-4 and a molecular weight of 783.04 g/mol.

Molecular Properties

Compound NameCID 87481447
PubChem CID87481447
Molecular FormulaC46H40Cl2SiZr-4
Molecular Weight783.04 g/mol
Exact Mass780.13
IUPAC Name—
SMILESCc1c[cH-]c2cccc(-c3cc4ccccc4c4ccccc34)c12.Cc1ccc2c(c1)[cH-]c1cc(C)ccc12.Cl.Cl.[CH3-].[Si]=[Zr].[c-]1ccccc1
InChIInChI=1S/C24H17.C15H13.C6H5.CH3.2ClH.Si.Zr/c1-16-13-14-17-8-6-12-22(24(16)17)23-15-18-7-2-3-9-19(18)20-10-4-5-11-21(20)23;1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-2-4-6-5-3-1;;;;;/h2-15H,1H3;3-9H,1-2H3;1-5H;1H3;2*1H;;/q4*-1;;;;
InChIKeyBIONMLVVTOXTSR-UHFFFAOYSA-N
XLogP13.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.04
LogP ≤ 513.57
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87481447?
The IUPAC name of CID 87481447 (CID 87481447) is not available.
What is the SMILES notation for CID 87481447?
The canonical SMILES for CID 87481447 is Cc1c[cH-]c2cccc(-c3cc4ccccc4c4ccccc34)c12.Cc1ccc2c(c1)[cH-]c1cc(C)ccc12.Cl.Cl.[CH3-].[Si]=[Zr].[c-]1ccccc1.
What is the InChIKey of CID 87481447?
The InChIKey is BIONMLVVTOXTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17.C15H13.C6H5.CH3.2ClH.Si.Zr/c1-16-13-14-17-8-6-12-22(24(16)17)23-15-18-7-2-3-9-19(18)20-10-4-5-11-21(20)23;1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-2-4-6-5-3-1;;;;;/h2-15H,1H3;3-9H,1-2H3;1-5H;1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87481447?
CID 87481447 has a molecular weight of 783.04 g/mol, XLogP of 13.57, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87481447 is sourced from PubChem (CID 87481447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).