CID 173301069

C101H87Cl2Si3Zr3+2 — CID 173301069

IUPAC—
SMILESC1=CC(c2ccc3c([cH-]c4ccccc43)c2C2C=Cc3ccccc32)c2ccccc21.C1=CC(c2ccc3c([cH-]c4ccccc43)c2C2C=Cc3ccccc32)c2ccccc21.C1=CC(c2ccc3c([cH-]c4ccccc43)c2C2C=Cc3ccccc32)c2ccccc21.C[Si]C.C[Si]C.C[Si]C.[CH3-].[CH3-].[Cl-].[Cl-].[Zr+3].[Zr+3].[Zr+3]
InChIInChI=1S/3C31H21.3C2H6Si.2CH3.2ClH.3Zr/c3*1-4-10-23-20(7-1)13-15-26(23)29-18-17-27-25-12-6-3-9-22(25)19-30(27)31(29)28-16-14-21-8-2-5-11-24(21)28;3*1-3-2;;;;;;;/h3*1-19,26,28H;3*1-2H3;2*1H3;2*1H;;;/q3*-1;;;;2*-1;;;3*+3/p-2
InChIKeyPTCDSHLKKIXIMV-UHFFFAOYSA-L
MW1729.64 g/mol
LogP21.35
Rot. Bonds6

About CID 173301069

CID 173301069 (PubChem CID 173301069) has the molecular formula C101H87Cl2Si3Zr3+2 and a molecular weight of 1729.64 g/mol.

Molecular Properties

Compound NameCID 173301069
PubChem CID173301069
Molecular FormulaC101H87Cl2Si3Zr3+2
Molecular Weight1729.64 g/mol
Exact Mass1723.26
IUPAC Name—
SMILESC1=CC(c2ccc3c([cH-]c4ccccc43)c2C2C=Cc3ccccc32)c2ccccc21.C1=CC(c2ccc3c([cH-]c4ccccc43)c2C2C=Cc3ccccc32)c2ccccc21.C1=CC(c2ccc3c([cH-]c4ccccc43)c2C2C=Cc3ccccc32)c2ccccc21.C[Si]C.C[Si]C.C[Si]C.[CH3-].[CH3-].[Cl-].[Cl-].[Zr+3].[Zr+3].[Zr+3]
InChIInChI=1S/3C31H21.3C2H6Si.2CH3.2ClH.3Zr/c3*1-4-10-23-20(7-1)13-15-26(23)29-18-17-27-25-12-6-3-9-22(25)19-30(27)31(29)28-16-14-21-8-2-5-11-24(21)28;3*1-3-2;;;;;;;/h3*1-19,26,28H;3*1-2H3;2*1H3;2*1H;;;/q3*-1;;;;2*-1;;;3*+3/p-2
InChIKeyPTCDSHLKKIXIMV-UHFFFAOYSA-L
XLogP21.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001729.64
LogP ≤ 521.35
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 173301069?
The IUPAC name of CID 173301069 (CID 173301069) is not available.
What is the SMILES notation for CID 173301069?
The canonical SMILES for CID 173301069 is C1=CC(c2ccc3c([cH-]c4ccccc43)c2C2C=Cc3ccccc32)c2ccccc21.C1=CC(c2ccc3c([cH-]c4ccccc43)c2C2C=Cc3ccccc32)c2ccccc21.C1=CC(c2ccc3c([cH-]c4ccccc43)c2C2C=Cc3ccccc32)c2ccccc21.C[Si]C.C[Si]C.C[Si]C.[CH3-].[CH3-].[Cl-].[Cl-].[Zr+3].[Zr+3].[Zr+3].
What is the InChIKey of CID 173301069?
The InChIKey is PTCDSHLKKIXIMV-UHFFFAOYSA-L. The full InChI is InChI=1S/3C31H21.3C2H6Si.2CH3.2ClH.3Zr/c3*1-4-10-23-20(7-1)13-15-26(23)29-18-17-27-25-12-6-3-9-22(25)19-30(27)31(29)28-16-14-21-8-2-5-11-24(21)28;3*1-3-2;;;;;;;/h3*1-19,26,28H;3*1-2H3;2*1H3;2*1H;;;/q3*-1;;;;2*-1;;;3*+3/p-2.
What are the key properties of CID 173301069?
CID 173301069 has a molecular weight of 1729.64 g/mol, XLogP of 21.35, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173301069 is sourced from PubChem (CID 173301069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).