CID 173317408

C41H33Cl2NSiZr — CID 173317408

IUPAC—
SMILESCc1cc2c(-c3cccc4cccnc34)cccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cl[Zr+2]Cl.c1ccc([Si]c2ccccc2)cc1
InChIInChI=1S/C19H14N.C12H10Si.C10H9.2ClH.Zr/c1-13-11-15-6-3-8-16(18(15)12-13)17-9-2-5-14-7-4-10-20-19(14)17;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-8-6-9-4-2-3-5-10(9)7-8;;;/h2-12H,1H3;1-10H;2-7H,1H3;2*1H;/q-1;;-1;;;+4/p-2
InChIKeyAUGLYGVDRXMOOY-UHFFFAOYSA-L
MW729.94 g/mol
LogP10.67
Rot. Bonds3

About CID 173317408

CID 173317408 (PubChem CID 173317408) has the molecular formula C41H33Cl2NSiZr and a molecular weight of 729.94 g/mol.

Molecular Properties

Compound NameCID 173317408
PubChem CID173317408
Molecular FormulaC41H33Cl2NSiZr
Molecular Weight729.94 g/mol
Exact Mass727.08
IUPAC Name—
SMILESCc1cc2c(-c3cccc4cccnc34)cccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cl[Zr+2]Cl.c1ccc([Si]c2ccccc2)cc1
InChIInChI=1S/C19H14N.C12H10Si.C10H9.2ClH.Zr/c1-13-11-15-6-3-8-16(18(15)12-13)17-9-2-5-14-7-4-10-20-19(14)17;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-8-6-9-4-2-3-5-10(9)7-8;;;/h2-12H,1H3;1-10H;2-7H,1H3;2*1H;/q-1;;-1;;;+4/p-2
InChIKeyAUGLYGVDRXMOOY-UHFFFAOYSA-L
XLogP10.67
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.94
LogP ≤ 510.67
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 173317408?
The IUPAC name of CID 173317408 (CID 173317408) is not available.
What is the SMILES notation for CID 173317408?
The canonical SMILES for CID 173317408 is Cc1cc2c(-c3cccc4cccnc34)cccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cl[Zr+2]Cl.c1ccc([Si]c2ccccc2)cc1.
What is the InChIKey of CID 173317408?
The InChIKey is AUGLYGVDRXMOOY-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H14N.C12H10Si.C10H9.2ClH.Zr/c1-13-11-15-6-3-8-16(18(15)12-13)17-9-2-5-14-7-4-10-20-19(14)17;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-8-6-9-4-2-3-5-10(9)7-8;;;/h2-12H,1H3;1-10H;2-7H,1H3;2*1H;/q-1;;-1;;;+4/p-2.
What are the key properties of CID 173317408?
CID 173317408 has a molecular weight of 729.94 g/mol, XLogP of 10.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173317408 is sourced from PubChem (CID 173317408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).