CID 172821908

C74H62Cl6Si2Zr3 — CID 172821908

IUPAC—
SMILESCC1=Cc2[c-]cc3c(c2C1)-c1cccc2cccc-3c12.CC1=Cc2[c-]cc3c(c2C1)-c1cccc2cccc-3c12.C[Si](=[Zr+2])c1ccccc1.C[Si](=[Zr+2])c1ccccc1.Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cl.Cl.[Cl-].[Cl-].[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C20H13.2C10H9.2C7H8Si.6ClH.3Zr/c2*1-12-10-14-8-9-16-15-6-2-4-13-5-3-7-17(19(13)15)20(16)18(14)11-12;2*1-8-6-9-4-2-3-5-10(9)7-8;2*1-8-7-5-3-2-4-6-7;;;;;;;;;/h2*2-7,9-10H,11H2,1H3;2*2-7H,1H3;2*2-6H,1H3;6*1H;;;/q4*-1;;;;;;;;;2*+2;+4/p-4
InChIKeyNEPCJAOSYTTXRZ-UHFFFAOYSA-J
MW1493.87 g/mol
LogP7.21
Rot. Bonds2

About CID 172821908

CID 172821908 (PubChem CID 172821908) has the molecular formula C74H62Cl6Si2Zr3 and a molecular weight of 1493.87 g/mol.

Molecular Properties

Compound NameCID 172821908
PubChem CID172821908
Molecular FormulaC74H62Cl6Si2Zr3
Molecular Weight1493.87 g/mol
Exact Mass1485.97
IUPAC Name—
SMILESCC1=Cc2[c-]cc3c(c2C1)-c1cccc2cccc-3c12.CC1=Cc2[c-]cc3c(c2C1)-c1cccc2cccc-3c12.C[Si](=[Zr+2])c1ccccc1.C[Si](=[Zr+2])c1ccccc1.Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cl.Cl.[Cl-].[Cl-].[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C20H13.2C10H9.2C7H8Si.6ClH.3Zr/c2*1-12-10-14-8-9-16-15-6-2-4-13-5-3-7-17(19(13)15)20(16)18(14)11-12;2*1-8-6-9-4-2-3-5-10(9)7-8;2*1-8-7-5-3-2-4-6-7;;;;;;;;;/h2*2-7,9-10H,11H2,1H3;2*2-7H,1H3;2*2-6H,1H3;6*1H;;;/q4*-1;;;;;;;;;2*+2;+4/p-4
InChIKeyNEPCJAOSYTTXRZ-UHFFFAOYSA-J
XLogP7.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001493.87
LogP ≤ 57.21
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 172821908?
The IUPAC name of CID 172821908 (CID 172821908) is not available.
What is the SMILES notation for CID 172821908?
The canonical SMILES for CID 172821908 is CC1=Cc2[c-]cc3c(c2C1)-c1cccc2cccc-3c12.CC1=Cc2[c-]cc3c(c2C1)-c1cccc2cccc-3c12.C[Si](=[Zr+2])c1ccccc1.C[Si](=[Zr+2])c1ccccc1.Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cl.Cl.[Cl-].[Cl-].[Cl-].[Cl-].[Zr+4].
What is the InChIKey of CID 172821908?
The InChIKey is NEPCJAOSYTTXRZ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C20H13.2C10H9.2C7H8Si.6ClH.3Zr/c2*1-12-10-14-8-9-16-15-6-2-4-13-5-3-7-17(19(13)15)20(16)18(14)11-12;2*1-8-6-9-4-2-3-5-10(9)7-8;2*1-8-7-5-3-2-4-6-7;;;;;;;;;/h2*2-7,9-10H,11H2,1H3;2*2-7H,1H3;2*2-6H,1H3;6*1H;;;/q4*-1;;;;;;;;;2*+2;+4/p-4.
What are the key properties of CID 172821908?
CID 172821908 has a molecular weight of 1493.87 g/mol, XLogP of 7.21, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172821908 is sourced from PubChem (CID 172821908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).