CID 87934719

C98H94Cl2O4Si2Zr-4 — CID 87934719

IUPAC—
SMILESCOc1ccc2cc(C3C=CC=Cc4c3cc(C(C)C)[c-]4[Si](C)[c-]3c(C(C)C)cc4c3C=CC=CC4c3ccc4cc(OC)ccc4c3)ccc2c1.COc1ccc2cc(C3C=CC=Cc4c3cc(C(C)C)[c-]4[Si](C)[c-]3c(C(C)C)cc4c3C=CC=CC4c3ccc4cc(OC)ccc4c3)ccc2c1.Cl[Zr]Cl
InChIInChI=1S/2C49H47O2Si.2ClH.Zr/c2*1-30(2)44-28-46-40(36-18-16-34-26-38(50-5)22-20-32(34)24-36)12-8-10-14-42(46)48(44)52(7)49-43-15-11-9-13-41(47(43)29-45(49)31(3)4)37-19-17-35-27-39(51-6)23-21-33(35)25-37;;;/h2*8-31,40-41H,1-7H3;2*1H;/q2*-2;;;+2/p-2
InChIKeyINXGXIUVLDOMJM-UHFFFAOYSA-L
MW1554.13 g/mol
LogP24.10
Rot. Bonds16

About CID 87934719

CID 87934719 (PubChem CID 87934719) has the molecular formula C98H94Cl2O4Si2Zr-4 and a molecular weight of 1554.13 g/mol.

Molecular Properties

Compound NameCID 87934719
PubChem CID87934719
Molecular FormulaC98H94Cl2O4Si2Zr-4
Molecular Weight1554.13 g/mol
Exact Mass1550.51
IUPAC Name—
SMILESCOc1ccc2cc(C3C=CC=Cc4c3cc(C(C)C)[c-]4[Si](C)[c-]3c(C(C)C)cc4c3C=CC=CC4c3ccc4cc(OC)ccc4c3)ccc2c1.COc1ccc2cc(C3C=CC=Cc4c3cc(C(C)C)[c-]4[Si](C)[c-]3c(C(C)C)cc4c3C=CC=CC4c3ccc4cc(OC)ccc4c3)ccc2c1.Cl[Zr]Cl
InChIInChI=1S/2C49H47O2Si.2ClH.Zr/c2*1-30(2)44-28-46-40(36-18-16-34-26-38(50-5)22-20-32(34)24-36)12-8-10-14-42(46)48(44)52(7)49-43-15-11-9-13-41(47(43)29-45(49)31(3)4)37-19-17-35-27-39(51-6)23-21-33(35)25-37;;;/h2*8-31,40-41H,1-7H3;2*1H;/q2*-2;;;+2/p-2
InChIKeyINXGXIUVLDOMJM-UHFFFAOYSA-L
XLogP24.10
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001554.13
LogP ≤ 524.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87934719?
The IUPAC name of CID 87934719 (CID 87934719) is not available.
What is the SMILES notation for CID 87934719?
The canonical SMILES for CID 87934719 is COc1ccc2cc(C3C=CC=Cc4c3cc(C(C)C)[c-]4[Si](C)[c-]3c(C(C)C)cc4c3C=CC=CC4c3ccc4cc(OC)ccc4c3)ccc2c1.COc1ccc2cc(C3C=CC=Cc4c3cc(C(C)C)[c-]4[Si](C)[c-]3c(C(C)C)cc4c3C=CC=CC4c3ccc4cc(OC)ccc4c3)ccc2c1.Cl[Zr]Cl.
What is the InChIKey of CID 87934719?
The InChIKey is INXGXIUVLDOMJM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C49H47O2Si.2ClH.Zr/c2*1-30(2)44-28-46-40(36-18-16-34-26-38(50-5)22-20-32(34)24-36)12-8-10-14-42(46)48(44)52(7)49-43-15-11-9-13-41(47(43)29-45(49)31(3)4)37-19-17-35-27-39(51-6)23-21-33(35)25-37;;;/h2*8-31,40-41H,1-7H3;2*1H;/q2*-2;;;+2/p-2.
What are the key properties of CID 87934719?
CID 87934719 has a molecular weight of 1554.13 g/mol, XLogP of 24.10, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87934719 is sourced from PubChem (CID 87934719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).