CID 87473139

C56H59Cl2F3SiZr-4 — CID 87473139

IUPAC—
SMILESCl.Cl.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr].c1ccc2c(-c3cccc4[cH-]c(CC5CCCCC5)cc34)cccc2c1.c1ccc2c(-c3cccc4[cH-]c(CC5CCCCC5)cc34)cccc2c1
InChIInChI=1S/2C26H25.C3H4F3.CH3.2ClH.Si.Zr/c2*1-2-8-19(9-3-1)16-20-17-22-12-7-15-25(26(22)18-20)24-14-6-11-21-10-4-5-13-23(21)24;1-2-3(4,5)6;;;;;/h2*4-7,10-15,17-19H,1-3,8-9,16H2;1-2H2;1H3;2*1H;;/q4*-1;;;;
InChIKeyUMOBBKGNRQSKFE-UHFFFAOYSA-N
MW979.30 g/mol
LogP17.69
Rot. Bonds6

About CID 87473139

CID 87473139 (PubChem CID 87473139) has the molecular formula C56H59Cl2F3SiZr-4 and a molecular weight of 979.30 g/mol.

Molecular Properties

Compound NameCID 87473139
PubChem CID87473139
Molecular FormulaC56H59Cl2F3SiZr-4
Molecular Weight979.30 g/mol
Exact Mass976.28
IUPAC Name—
SMILESCl.Cl.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr].c1ccc2c(-c3cccc4[cH-]c(CC5CCCCC5)cc34)cccc2c1.c1ccc2c(-c3cccc4[cH-]c(CC5CCCCC5)cc34)cccc2c1
InChIInChI=1S/2C26H25.C3H4F3.CH3.2ClH.Si.Zr/c2*1-2-8-19(9-3-1)16-20-17-22-12-7-15-25(26(22)18-20)24-14-6-11-21-10-4-5-13-23(21)24;1-2-3(4,5)6;;;;;/h2*4-7,10-15,17-19H,1-3,8-9,16H2;1-2H2;1H3;2*1H;;/q4*-1;;;;
InChIKeyUMOBBKGNRQSKFE-UHFFFAOYSA-N
XLogP17.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.30
LogP ≤ 517.69
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'}

Analyze CID 87473139 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

Diindeno(1,2,3-cd:1',2',3'-lm)perylene
CID 96712
(7E)-7-(fluoranthen-2-ylmethylidene)benzo[c]fluorene
CID 5713154
1,1',2,2'-Tetrahydro-1,1'-biacenaphthylene
CID 313918
Dichloro[(dimethylsilylene)bis(2-methyl-4-phenylindenyl)]zirconium(IV)
CID 18365609
7,14,25,32-Tetraphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosaene
CID 16149343
7-(Fluoranthen-2-ylmethylidene)benzo[c]fluorene
CID 2801807
9,10-Bis(9,9-dioctylfluoren-2-yl)anthracene
CID 11105020
7,14-Diphenylacenaphtho[1,2-k]fluoranthene
CID 13263090
2-[2-(9,9-Diethylfluoren-2-yl)-4,5-difluorophenyl]-9,9-diethylfluorene
CID 101415282
6,6,12,12-Tetrafluoro-2,8-bis(4-methylphenyl)indeno[1,2-b]fluorene
CID 101432026
1,6,7,10-Tetramethyl-8,9-bis(2,3,4,5,6-pentafluorophenyl)fluoranthene
CID 102112734
1,1,2,2-Tetrakis(4-fluorophenyl)acenaphthylene
CID 102300225

Frequently Asked Questions

What is the IUPAC name of CID 87473139?
The IUPAC name of CID 87473139 (CID 87473139) is not available.
What is the SMILES notation for CID 87473139?
The canonical SMILES for CID 87473139 is Cl.Cl.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr].c1ccc2c(-c3cccc4[cH-]c(CC5CCCCC5)cc34)cccc2c1.c1ccc2c(-c3cccc4[cH-]c(CC5CCCCC5)cc34)cccc2c1.
What is the InChIKey of CID 87473139?
The InChIKey is UMOBBKGNRQSKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H25.C3H4F3.CH3.2ClH.Si.Zr/c2*1-2-8-19(9-3-1)16-20-17-22-12-7-15-25(26(22)18-20)24-14-6-11-21-10-4-5-13-23(21)24;1-2-3(4,5)6;;;;;/h2*4-7,10-15,17-19H,1-3,8-9,16H2;1-2H2;1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87473139?
CID 87473139 has a molecular weight of 979.30 g/mol, XLogP of 17.69, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87473139 is sourced from PubChem (CID 87473139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).