CID 173016468

C72H64SiZr — CID 173016468

IUPAC—
SMILESC[Si]C.[Zr+2].c1ccc2c(-c3ccc(-c4cccc5ccccc45)c4[cH-]c(CC5CCCC5)cc34)cccc2c1.c1ccc2c(-c3ccc(-c4cccc5ccccc45)c4[cH-]c(CC5CCCC5)cc34)cccc2c1
InChIInChI=1S/2C35H29.C2H6Si.Zr/c2*1-2-10-24(9-1)21-25-22-34-32(30-17-7-13-26-11-3-5-15-28(26)30)19-20-33(35(34)23-25)31-18-8-14-27-12-4-6-16-29(27)31;1-3-2;/h2*3-8,11-20,22-24H,1-2,9-10,21H2;1-2H3;/q2*-1;;+2
InChIKeyUGNBDVPXPINDSC-UHFFFAOYSA-N
MW1048.61 g/mol
LogP20.65
Rot. Bonds8

About CID 173016468

CID 173016468 (PubChem CID 173016468) has the molecular formula C72H64SiZr and a molecular weight of 1048.61 g/mol.

Molecular Properties

Compound NameCID 173016468
PubChem CID173016468
Molecular FormulaC72H64SiZr
Molecular Weight1048.61 g/mol
Exact Mass1046.38
IUPAC Name—
SMILESC[Si]C.[Zr+2].c1ccc2c(-c3ccc(-c4cccc5ccccc45)c4[cH-]c(CC5CCCC5)cc34)cccc2c1.c1ccc2c(-c3ccc(-c4cccc5ccccc45)c4[cH-]c(CC5CCCC5)cc34)cccc2c1
InChIInChI=1S/2C35H29.C2H6Si.Zr/c2*1-2-10-24(9-1)21-25-22-34-32(30-17-7-13-26-11-3-5-15-28(26)30)19-20-33(35(34)23-25)31-18-8-14-27-12-4-6-16-29(27)31;1-3-2;/h2*3-8,11-20,22-24H,1-2,9-10,21H2;1-2H3;/q2*-1;;+2
InChIKeyUGNBDVPXPINDSC-UHFFFAOYSA-N
XLogP20.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.61
LogP ≤ 520.65
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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1-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene;dichlorozirconium
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CID 173016341
CID 173016227
CID 173016227
CID 173016249
CID 173016249
CID 87142246
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CID 87142040
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bis(1-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
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CID 140555306

Frequently Asked Questions

What is the IUPAC name of CID 173016468?
The IUPAC name of CID 173016468 (CID 173016468) is not available.
What is the SMILES notation for CID 173016468?
The canonical SMILES for CID 173016468 is C[Si]C.[Zr+2].c1ccc2c(-c3ccc(-c4cccc5ccccc45)c4[cH-]c(CC5CCCC5)cc34)cccc2c1.c1ccc2c(-c3ccc(-c4cccc5ccccc45)c4[cH-]c(CC5CCCC5)cc34)cccc2c1.
What is the InChIKey of CID 173016468?
The InChIKey is UGNBDVPXPINDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H29.C2H6Si.Zr/c2*1-2-10-24(9-1)21-25-22-34-32(30-17-7-13-26-11-3-5-15-28(26)30)19-20-33(35(34)23-25)31-18-8-14-27-12-4-6-16-29(27)31;1-3-2;/h2*3-8,11-20,22-24H,1-2,9-10,21H2;1-2H3;/q2*-1;;+2.
What are the key properties of CID 173016468?
CID 173016468 has a molecular weight of 1048.61 g/mol, XLogP of 20.65, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173016468 is sourced from PubChem (CID 173016468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).