CID 87381976

C60H70Cl2SiZr-4 — CID 87381976

IUPAC—
SMILESCC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CCCCCCC1.CC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CCCCCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C29H31.2CH3.2ClH.Si.Zr/c2*1-29(17-7-3-2-4-8-18-29)21-22-19-24-13-10-16-27(28(24)20-22)26-15-9-12-23-11-5-6-14-25(23)26;;;;;;/h2*5-6,9-16,19-20H,2-4,7-8,17-18,21H2,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyWHCGHRACALIXCC-UHFFFAOYSA-N
MW981.44 g/mol
LogP18.70
Rot. Bonds6

About CID 87381976

CID 87381976 (PubChem CID 87381976) has the molecular formula C60H70Cl2SiZr-4 and a molecular weight of 981.44 g/mol.

Molecular Properties

Compound NameCID 87381976
PubChem CID87381976
Molecular FormulaC60H70Cl2SiZr-4
Molecular Weight981.44 g/mol
Exact Mass978.37
IUPAC Name—
SMILESCC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CCCCCCC1.CC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CCCCCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C29H31.2CH3.2ClH.Si.Zr/c2*1-29(17-7-3-2-4-8-18-29)21-22-19-24-13-10-16-27(28(24)20-22)26-15-9-12-23-11-5-6-14-25(23)26;;;;;;/h2*5-6,9-16,19-20H,2-4,7-8,17-18,21H2,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyWHCGHRACALIXCC-UHFFFAOYSA-N
XLogP18.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.44
LogP ≤ 518.70
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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Related Compounds

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CID 87381647
CID 87381421
CID 87381421
CID 87381909
CID 87381909
CID 87381728
CID 87381728
CID 87381950
CID 87381950
CID 87381333
CID 87381333
CID 87381549
CID 87381549
4-(2-tert-butylphenyl)-2-[(1-methylcyclopentyl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride
CID 87531377
CID 87381627
CID 87381627
CID 87381444
CID 87381444
CID 87522045
CID 87522045
CID 87381832
CID 87381832

Frequently Asked Questions

What is the IUPAC name of CID 87381976?
The IUPAC name of CID 87381976 (CID 87381976) is not available.
What is the SMILES notation for CID 87381976?
The canonical SMILES for CID 87381976 is CC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CCCCCCC1.CC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CCCCCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87381976?
The InChIKey is WHCGHRACALIXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H31.2CH3.2ClH.Si.Zr/c2*1-29(17-7-3-2-4-8-18-29)21-22-19-24-13-10-16-27(28(24)20-22)26-15-9-12-23-11-5-6-14-25(23)26;;;;;;/h2*5-6,9-16,19-20H,2-4,7-8,17-18,21H2,1H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87381976?
CID 87381976 has a molecular weight of 981.44 g/mol, XLogP of 18.70, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87381976 is sourced from PubChem (CID 87381976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).