CID 87142042

C86H74Cl2SiZr-4 — CID 87142042

IUPAC—
SMILESCc1c(C(C)(C)C)[cH-]c2c(-c3c4ccccc4cc4ccccc34)ccc(-c3c4ccccc4cc4ccccc34)c12.Cc1c(C(C)(C)C)[cH-]c2c(-c3c4ccccc4cc4ccccc34)ccc(-c3c4ccccc4cc4ccccc34)c12.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C42H33.2CH3.2ClH.Si.Zr/c2*1-26-38(42(2,3)4)25-37-35(40-31-17-9-5-13-27(31)23-28-14-6-10-18-32(28)40)21-22-36(39(26)37)41-33-19-11-7-15-29(33)24-30-16-8-12-20-34(30)41;;;;;;/h2*5-25H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyZSSWVLAALMQXEO-UHFFFAOYSA-N
MW1297.75 g/mol
LogP25.58
Rot. Bonds4

About CID 87142042

CID 87142042 (PubChem CID 87142042) has the molecular formula C86H74Cl2SiZr-4 and a molecular weight of 1297.75 g/mol.

Molecular Properties

Compound NameCID 87142042
PubChem CID87142042
Molecular FormulaC86H74Cl2SiZr-4
Molecular Weight1297.75 g/mol
Exact Mass1294.40
IUPAC Name—
SMILESCc1c(C(C)(C)C)[cH-]c2c(-c3c4ccccc4cc4ccccc34)ccc(-c3c4ccccc4cc4ccccc34)c12.Cc1c(C(C)(C)C)[cH-]c2c(-c3c4ccccc4cc4ccccc34)ccc(-c3c4ccccc4cc4ccccc34)c12.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C42H33.2CH3.2ClH.Si.Zr/c2*1-26-38(42(2,3)4)25-37-35(40-31-17-9-5-13-27(31)23-28-14-6-10-18-32(28)40)21-22-36(39(26)37)41-33-19-11-7-15-29(33)24-30-16-8-12-20-34(30)41;;;;;;/h2*5-25H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyZSSWVLAALMQXEO-UHFFFAOYSA-N
XLogP25.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001297.75
LogP ≤ 525.58
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'}

Analyze CID 87142042 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 140555213
CID 140555213
CID 140555225
CID 140555225
4-[10-(5-anthracen-9-yl-2,4-dihydroxyphenyl)anthracen-9-yl]-6-[3,5-bis[5-[10-(5-anthracen-9-yl-2,4-dihydroxyphenyl)anthracen-9-yl]-2,4-dihydroxyphenyl]-2,4,6-trimethylphenyl]benzene-1,3-diol
CID 122211768
1-anthracen-9-yl-6-tert-butylpyrene
CID 140650332
CID 87476329
CID 87476329
CID 87847348
CID 87847348
9-(7-anthracen-9-yl-2-tert-butyl-1-methyl-3H-inden-4-yl)anthracene
CID 87142043
9-anthracen-9-ylanthracene;toluene
CID 86148014
CID 87188487
CID 87188487
CID 173197869
CID 173197869
9,10-dimethylanthracene;bis(9-methylanthracene)
CID 159714317
9-methylanthracene;naphthalene
CID 142881908

Frequently Asked Questions

What is the IUPAC name of CID 87142042?
The IUPAC name of CID 87142042 (CID 87142042) is not available.
What is the SMILES notation for CID 87142042?
The canonical SMILES for CID 87142042 is Cc1c(C(C)(C)C)[cH-]c2c(-c3c4ccccc4cc4ccccc34)ccc(-c3c4ccccc4cc4ccccc34)c12.Cc1c(C(C)(C)C)[cH-]c2c(-c3c4ccccc4cc4ccccc34)ccc(-c3c4ccccc4cc4ccccc34)c12.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87142042?
The InChIKey is ZSSWVLAALMQXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C42H33.2CH3.2ClH.Si.Zr/c2*1-26-38(42(2,3)4)25-37-35(40-31-17-9-5-13-27(31)23-28-14-6-10-18-32(28)40)21-22-36(39(26)37)41-33-19-11-7-15-29(33)24-30-16-8-12-20-34(30)41;;;;;;/h2*5-25H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87142042?
CID 87142042 has a molecular weight of 1297.75 g/mol, XLogP of 25.58, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87142042 is sourced from PubChem (CID 87142042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).