CID 175272464

C41H36Cl2SiZr — CID 175272464

IUPAC—
SMILESCC(C)c1cc2c(-c3c4ccccc4cc4ccccc34)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C26H21.C13H9.C2H6Si.2ClH.Zr/c1-17(2)21-15-20-10-7-13-24(25(20)16-21)26-22-11-5-3-8-18(22)14-19-9-4-6-12-23(19)26;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h3-17H,1-2H3;1-9H;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyVVXHGWOVNIMHIS-UHFFFAOYSA-L
MW718.96 g/mol
LogP13.53
Rot. Bonds2

About CID 175272464

CID 175272464 (PubChem CID 175272464) has the molecular formula C41H36Cl2SiZr and a molecular weight of 718.96 g/mol.

Molecular Properties

Compound NameCID 175272464
PubChem CID175272464
Molecular FormulaC41H36Cl2SiZr
Molecular Weight718.96 g/mol
Exact Mass716.10
IUPAC Name—
SMILESCC(C)c1cc2c(-c3c4ccccc4cc4ccccc34)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C26H21.C13H9.C2H6Si.2ClH.Zr/c1-17(2)21-15-20-10-7-13-24(25(20)16-21)26-22-11-5-3-8-18(22)14-19-9-4-6-12-23(19)26;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h3-17H,1-2H3;1-9H;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyVVXHGWOVNIMHIS-UHFFFAOYSA-L
XLogP13.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.96
LogP ≤ 513.53
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 175272464?
The IUPAC name of CID 175272464 (CID 175272464) is not available.
What is the SMILES notation for CID 175272464?
The canonical SMILES for CID 175272464 is CC(C)c1cc2c(-c3c4ccccc4cc4ccccc34)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 175272464?
The InChIKey is VVXHGWOVNIMHIS-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H21.C13H9.C2H6Si.2ClH.Zr/c1-17(2)21-15-20-10-7-13-24(25(20)16-21)26-22-11-5-3-8-18(22)14-19-9-4-6-12-23(19)26;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h3-17H,1-2H3;1-9H;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 175272464?
CID 175272464 has a molecular weight of 718.96 g/mol, XLogP of 13.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175272464 is sourced from PubChem (CID 175272464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).