CID 87188519

C45H44Cl2SSiZr-4 — CID 87188519

IUPAC—
SMILESCC(C)C1=CC2=C(c3cccc4ccccc34)C(C)SC2=[C-]1.Cc1cc2c(-c3ccccc3)cc(-c3ccccc3)cc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C22H17.C21H19S.2CH3.2ClH.Si.Zr/c1-16-12-20-14-19(17-8-4-2-5-9-17)15-22(21(20)13-16)18-10-6-3-7-11-18;1-13(2)16-11-19-20(12-16)22-14(3)21(19)18-10-6-8-15-7-4-5-9-17(15)18;;;;;;/h2-15H,1H3;4-11,13-14H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyACKZCWRASITLBT-UHFFFAOYSA-N
MW807.13 g/mol
LogP13.57
Rot. Bonds4

About CID 87188519

CID 87188519 (PubChem CID 87188519) has the molecular formula C45H44Cl2SSiZr-4 and a molecular weight of 807.13 g/mol.

Molecular Properties

Compound NameCID 87188519
PubChem CID87188519
Molecular FormulaC45H44Cl2SSiZr-4
Molecular Weight807.13 g/mol
Exact Mass804.14
IUPAC Name—
SMILESCC(C)C1=CC2=C(c3cccc4ccccc34)C(C)SC2=[C-]1.Cc1cc2c(-c3ccccc3)cc(-c3ccccc3)cc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C22H17.C21H19S.2CH3.2ClH.Si.Zr/c1-16-12-20-14-19(17-8-4-2-5-9-17)15-22(21(20)13-16)18-10-6-3-7-11-18;1-13(2)16-11-19-20(12-16)22-14(3)21(19)18-10-6-8-15-7-4-5-9-17(15)18;;;;;;/h2-15H,1H3;4-11,13-14H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyACKZCWRASITLBT-UHFFFAOYSA-N
XLogP13.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.13
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 87188519?
The IUPAC name of CID 87188519 (CID 87188519) is not available.
What is the SMILES notation for CID 87188519?
The canonical SMILES for CID 87188519 is CC(C)C1=CC2=C(c3cccc4ccccc34)C(C)SC2=[C-]1.Cc1cc2c(-c3ccccc3)cc(-c3ccccc3)cc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87188519?
The InChIKey is ACKZCWRASITLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17.C21H19S.2CH3.2ClH.Si.Zr/c1-16-12-20-14-19(17-8-4-2-5-9-17)15-22(21(20)13-16)18-10-6-3-7-11-18;1-13(2)16-11-19-20(12-16)22-14(3)21(19)18-10-6-8-15-7-4-5-9-17(15)18;;;;;;/h2-15H,1H3;4-11,13-14H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87188519?
CID 87188519 has a molecular weight of 807.13 g/mol, XLogP of 13.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87188519 is sourced from PubChem (CID 87188519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).