CID 140555213

C82H64SiZr-4 — CID 140555213

IUPAC—
SMILESCC(C)c1cc2c(-c3c4ccccc4cc4ccccc34)ccc(-c3c4ccccc4cc4ccccc34)c2[cH-]1.CC(C)c1cc2c(-c3c4ccccc4cc4ccccc34)ccc(-c3c4ccccc4cc4ccccc34)c2[cH-]1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C40H29.2CH3.Si.Zr/c2*1-25(2)30-23-37-35(39-31-15-7-3-11-26(31)21-27-12-4-8-16-32(27)39)19-20-36(38(37)24-30)40-33-17-9-5-13-28(33)22-29-14-6-10-18-34(29)40;;;;/h2*3-25H,1-2H3;2*1H3;;/q4*-1;;
InChIKeyVEEJUZUJVACRCD-UHFFFAOYSA-N
MW1168.72 g/mol
LogP23.78
Rot. Bonds6

About CID 140555213

CID 140555213 (PubChem CID 140555213) has the molecular formula C82H64SiZr-4 and a molecular weight of 1168.72 g/mol.

Molecular Properties

Compound NameCID 140555213
PubChem CID140555213
Molecular FormulaC82H64SiZr-4
Molecular Weight1168.72 g/mol
Exact Mass1166.38
IUPAC Name—
SMILESCC(C)c1cc2c(-c3c4ccccc4cc4ccccc34)ccc(-c3c4ccccc4cc4ccccc34)c2[cH-]1.CC(C)c1cc2c(-c3c4ccccc4cc4ccccc34)ccc(-c3c4ccccc4cc4ccccc34)c2[cH-]1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C40H29.2CH3.Si.Zr/c2*1-25(2)30-23-37-35(39-31-15-7-3-11-26(31)21-27-12-4-8-16-32(27)39)19-20-36(38(37)24-30)40-33-17-9-5-13-28(33)22-29-14-6-10-18-34(29)40;;;;/h2*3-25H,1-2H3;2*1H3;;/q4*-1;;
InChIKeyVEEJUZUJVACRCD-UHFFFAOYSA-N
XLogP23.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001168.72
LogP ≤ 523.78
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 87189232
CID 87189232
CID 87188426
CID 87188426
CID 87188683
CID 87188683
CID 87188940
CID 87188940
dichlorozirconium;ethane;bis(1-(7-methyl-2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene)
CID 87984278
9-(4-anthracen-9-ylnaphthalen-1-yl)-10-bromoanthracene
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Frequently Asked Questions

What is the IUPAC name of CID 140555213?
The IUPAC name of CID 140555213 (CID 140555213) is not available.
What is the SMILES notation for CID 140555213?
The canonical SMILES for CID 140555213 is CC(C)c1cc2c(-c3c4ccccc4cc4ccccc34)ccc(-c3c4ccccc4cc4ccccc34)c2[cH-]1.CC(C)c1cc2c(-c3c4ccccc4cc4ccccc34)ccc(-c3c4ccccc4cc4ccccc34)c2[cH-]1.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 140555213?
The InChIKey is VEEJUZUJVACRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C40H29.2CH3.Si.Zr/c2*1-25(2)30-23-37-35(39-31-15-7-3-11-26(31)21-27-12-4-8-16-32(27)39)19-20-36(38(37)24-30)40-33-17-9-5-13-28(33)22-29-14-6-10-18-34(29)40;;;;/h2*3-25H,1-2H3;2*1H3;;/q4*-1;;.
What are the key properties of CID 140555213?
CID 140555213 has a molecular weight of 1168.72 g/mol, XLogP of 23.78, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140555213 is sourced from PubChem (CID 140555213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).