CID 87188738

C53H48Cl2SSiZr-4 — CID 87188738

IUPAC—
SMILESCC(C)C1=CC2=C(c3cccc4ccccc34)C(C)SC2=[C-]1.Cc1cc2c(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)cc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C30H21.C21H19S.2CH3.2ClH.Si.Zr/c1-20-16-23-18-24(27-14-6-10-21-8-2-4-12-25(21)27)19-30(29(23)17-20)28-15-7-11-22-9-3-5-13-26(22)28;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;;;;;;/h2-19H,1H3;4-11,13-14H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyUIPYBQHPAMPENM-UHFFFAOYSA-N
MW907.25 g/mol
LogP15.88
Rot. Bonds4

About CID 87188738

CID 87188738 (PubChem CID 87188738) has the molecular formula C53H48Cl2SSiZr-4 and a molecular weight of 907.25 g/mol.

Molecular Properties

Compound NameCID 87188738
PubChem CID87188738
Molecular FormulaC53H48Cl2SSiZr-4
Molecular Weight907.25 g/mol
Exact Mass904.17
IUPAC Name—
SMILESCC(C)C1=CC2=C(c3cccc4ccccc34)C(C)SC2=[C-]1.Cc1cc2c(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)cc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C30H21.C21H19S.2CH3.2ClH.Si.Zr/c1-20-16-23-18-24(27-14-6-10-21-8-2-4-12-25(21)27)19-30(29(23)17-20)28-15-7-11-22-9-3-5-13-26(22)28;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;;;;;;/h2-19H,1H3;4-11,13-14H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyUIPYBQHPAMPENM-UHFFFAOYSA-N
XLogP15.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.25
LogP ≤ 515.88
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 87188738?
The IUPAC name of CID 87188738 (CID 87188738) is not available.
What is the SMILES notation for CID 87188738?
The canonical SMILES for CID 87188738 is CC(C)C1=CC2=C(c3cccc4ccccc34)C(C)SC2=[C-]1.Cc1cc2c(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)cc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87188738?
The InChIKey is UIPYBQHPAMPENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21.C21H19S.2CH3.2ClH.Si.Zr/c1-20-16-23-18-24(27-14-6-10-21-8-2-4-12-25(21)27)19-30(29(23)17-20)28-15-7-11-22-9-3-5-13-26(22)28;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;;;;;;/h2-19H,1H3;4-11,13-14H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87188738?
CID 87188738 has a molecular weight of 907.25 g/mol, XLogP of 15.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87188738 is sourced from PubChem (CID 87188738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).