CID 172998874

C42H37Cl2SiZr — CID 172998874

IUPAC—
SMILESCCC(C)C1=Cc2c(-c3c4ccccc4cc4ccccc34)cccc2C1c1cccc2c1[cH-]c1ccccc12.C[Si]C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C40H31.C2H6Si.2ClH.Zr/c1-3-25(2)36-24-38-34(39-30-16-8-5-12-26(30)22-27-13-6-9-17-31(27)39)20-11-21-35(38)40(36)33-19-10-18-32-29-15-7-4-14-28(29)23-37(32)33;1-3-2;;;/h4-25,40H,3H2,1-2H3;1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyHOYONOQAZSOABN-UHFFFAOYSA-L
MW731.97 g/mol
LogP6.05
Rot. Bonds4

About CID 172998874

CID 172998874 (PubChem CID 172998874) has the molecular formula C42H37Cl2SiZr and a molecular weight of 731.97 g/mol.

Molecular Properties

Compound NameCID 172998874
PubChem CID172998874
Molecular FormulaC42H37Cl2SiZr
Molecular Weight731.97 g/mol
Exact Mass729.11
IUPAC Name—
SMILESCCC(C)C1=Cc2c(-c3c4ccccc4cc4ccccc34)cccc2C1c1cccc2c1[cH-]c1ccccc12.C[Si]C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C40H31.C2H6Si.2ClH.Zr/c1-3-25(2)36-24-38-34(39-30-16-8-5-12-26(30)22-27-13-6-9-17-31(27)39)20-11-21-35(38)40(36)33-19-10-18-32-29-15-7-4-14-28(29)23-37(32)33;1-3-2;;;/h4-25,40H,3H2,1-2H3;1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyHOYONOQAZSOABN-UHFFFAOYSA-L
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.97
LogP ≤ 56.05
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

CID 172998719
CID 172998719
CID 172998775
CID 172998775
CID 172998837
CID 172998837
CID 175272464
CID 175272464
CID 172998932
CID 172998932
1-(4-acenaphthylen-5-yl-2-butan-2-yl-1H-inden-1-yl)-9H-fluorene
CID 172999022
CID 174645912
CID 174645912
CID 174414122
CID 174414122
CID 173178098
CID 173178098
CID 173190100
CID 173190100
CID 172998921
CID 172998921
CID 173063807
CID 173063807

Frequently Asked Questions

What is the IUPAC name of CID 172998874?
The IUPAC name of CID 172998874 (CID 172998874) is not available.
What is the SMILES notation for CID 172998874?
The canonical SMILES for CID 172998874 is CCC(C)C1=Cc2c(-c3c4ccccc4cc4ccccc34)cccc2C1c1cccc2c1[cH-]c1ccccc12.C[Si]C.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 172998874?
The InChIKey is HOYONOQAZSOABN-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H31.C2H6Si.2ClH.Zr/c1-3-25(2)36-24-38-34(39-30-16-8-5-12-26(30)22-27-13-6-9-17-31(27)39)20-11-21-35(38)40(36)33-19-10-18-32-29-15-7-4-14-28(29)23-37(32)33;1-3-2;;;/h4-25,40H,3H2,1-2H3;1-2H3;2*1H;/q-1;;;;+3/p-2.
What are the key properties of CID 172998874?
CID 172998874 has a molecular weight of 731.97 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172998874 is sourced from PubChem (CID 172998874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).