CID 159310112

C40H37Cl2SiZr — CID 159310112

IUPAC—
SMILESCCCCC1=Cc2c(-c3ccc4c5c(cccc35)CC4)cccc2C1c1[c-]ccc2c1Cc1ccccc1-2.C[Si]C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C38H31.C2H6Si.2ClH.Zr/c1-2-3-9-27-23-36-30(31-21-20-25-19-18-24-11-6-15-32(31)37(24)25)14-8-17-34(36)38(27)33-16-7-13-29-28-12-5-4-10-26(28)22-35(29)33;1-3-2;;;/h4-8,10-15,17,20-21,23,38H,2-3,9,18-19,22H2,1H3;1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyFHANPDOAQLLBOH-UHFFFAOYSA-L
MW707.95 g/mol
LogP4.49
Rot. Bonds5

About CID 159310112

CID 159310112 (PubChem CID 159310112) has the molecular formula C40H37Cl2SiZr and a molecular weight of 707.95 g/mol.

Molecular Properties

Compound NameCID 159310112
PubChem CID159310112
Molecular FormulaC40H37Cl2SiZr
Molecular Weight707.95 g/mol
Exact Mass705.11
IUPAC Name—
SMILESCCCCC1=Cc2c(-c3ccc4c5c(cccc35)CC4)cccc2C1c1[c-]ccc2c1Cc1ccccc1-2.C[Si]C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C38H31.C2H6Si.2ClH.Zr/c1-2-3-9-27-23-36-30(31-21-20-25-19-18-24-11-6-15-32(31)37(24)25)14-8-17-34(36)38(27)33-16-7-13-29-28-12-5-4-10-26(28)22-35(29)33;1-3-2;;;/h4-8,10-15,17,20-21,23,38H,2-3,9,18-19,22H2,1H3;1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyFHANPDOAQLLBOH-UHFFFAOYSA-L
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.95
LogP ≤ 54.49
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 159310112?
The IUPAC name of CID 159310112 (CID 159310112) is not available.
What is the SMILES notation for CID 159310112?
The canonical SMILES for CID 159310112 is CCCCC1=Cc2c(-c3ccc4c5c(cccc35)CC4)cccc2C1c1[c-]ccc2c1Cc1ccccc1-2.C[Si]C.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 159310112?
The InChIKey is FHANPDOAQLLBOH-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H31.C2H6Si.2ClH.Zr/c1-2-3-9-27-23-36-30(31-21-20-25-19-18-24-11-6-15-32(31)37(24)25)14-8-17-34(36)38(27)33-16-7-13-29-28-12-5-4-10-26(28)22-35(29)33;1-3-2;;;/h4-8,10-15,17,20-21,23,38H,2-3,9,18-19,22H2,1H3;1-2H3;2*1H;/q-1;;;;+3/p-2.
What are the key properties of CID 159310112?
CID 159310112 has a molecular weight of 707.95 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159310112 is sourced from PubChem (CID 159310112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).