CID 172998932

C41H35Cl2SiZr — CID 172998932

IUPAC—
SMILESCCCC1=Cc2c(-c3c4ccccc4cc4ccccc34)cccc2C1c1[c-]ccc2c1Cc1ccccc1-2.C[Si]C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C39H29.C2H6Si.2ClH.Zr/c1-2-11-28-24-37-34(38(28)33-19-9-18-32-29-15-6-3-14-27(29)23-36(32)33)20-10-21-35(37)39-30-16-7-4-12-25(30)22-26-13-5-8-17-31(26)39;1-3-2;;;/h3-10,12-18,20-22,24,38H,2,11,23H2,1H3;1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyZDJILUIPHQWCHT-UHFFFAOYSA-L
MW717.95 g/mol
LogP5.15
Rot. Bonds4

About CID 172998932

CID 172998932 (PubChem CID 172998932) has the molecular formula C41H35Cl2SiZr and a molecular weight of 717.95 g/mol.

Molecular Properties

Compound NameCID 172998932
PubChem CID172998932
Molecular FormulaC41H35Cl2SiZr
Molecular Weight717.95 g/mol
Exact Mass715.09
IUPAC Name—
SMILESCCCC1=Cc2c(-c3c4ccccc4cc4ccccc34)cccc2C1c1[c-]ccc2c1Cc1ccccc1-2.C[Si]C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C39H29.C2H6Si.2ClH.Zr/c1-2-11-28-24-37-34(38(28)33-19-9-18-32-29-15-6-3-14-27(29)23-36(32)33)20-10-21-35(37)39-30-16-7-4-12-25(30)22-26-13-5-8-17-31(26)39;1-3-2;;;/h3-10,12-18,20-22,24,38H,2,11,23H2,1H3;1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyZDJILUIPHQWCHT-UHFFFAOYSA-L
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.95
LogP ≤ 55.15
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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Related Compounds

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CID 172998874
1-[1-[2-(4-naphthalen-1-yl-2-propyl-1H-inden-1-yl)propan-2-yl]-2-propyl-1H-inden-4-yl]naphthalene
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3,6-ditert-butyl-1-(4-phenyl-2-propyl-1H-inden-1-yl)-9H-fluorene
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CID 174414122
CID 172998719
CID 172998719
1-(3-methyl-4-phenylnaphthalen-2-yl)-9H-fluorene
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Frequently Asked Questions

What is the IUPAC name of CID 172998932?
The IUPAC name of CID 172998932 (CID 172998932) is not available.
What is the SMILES notation for CID 172998932?
The canonical SMILES for CID 172998932 is CCCC1=Cc2c(-c3c4ccccc4cc4ccccc34)cccc2C1c1[c-]ccc2c1Cc1ccccc1-2.C[Si]C.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 172998932?
The InChIKey is ZDJILUIPHQWCHT-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H29.C2H6Si.2ClH.Zr/c1-2-11-28-24-37-34(38(28)33-19-9-18-32-29-15-6-3-14-27(29)23-36(32)33)20-10-21-35(37)39-30-16-7-4-12-25(30)22-26-13-5-8-17-31(26)39;1-3-2;;;/h3-10,12-18,20-22,24,38H,2,11,23H2,1H3;1-2H3;2*1H;/q-1;;;;+3/p-2.
What are the key properties of CID 172998932?
CID 172998932 has a molecular weight of 717.95 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172998932 is sourced from PubChem (CID 172998932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).