CID 87865792

C35H38Cl2SiTi-4 — CID 87865792

IUPAC—
SMILESCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2c(C(C)C)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Ti]
InChIInChI=1S/C20H15.C13H15.2CH3.2ClH.Si.Ti/c1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;1-9(2)12-6-4-5-11-7-10(3)8-13(11)12;;;;;;/h2-13H,1H3;4-9H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyKNQDPOSFGCPOAF-UHFFFAOYSA-N
MW605.55 g/mol
LogP11.04
Rot. Bonds2

About CID 87865792

CID 87865792 (PubChem CID 87865792) has the molecular formula C35H38Cl2SiTi-4 and a molecular weight of 605.55 g/mol.

Molecular Properties

Compound NameCID 87865792
PubChem CID87865792
Molecular FormulaC35H38Cl2SiTi-4
Molecular Weight605.55 g/mol
Exact Mass604.16
IUPAC Name—
SMILESCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2c(C(C)C)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Ti]
InChIInChI=1S/C20H15.C13H15.2CH3.2ClH.Si.Ti/c1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;1-9(2)12-6-4-5-11-7-10(3)8-13(11)12;;;;;;/h2-13H,1H3;4-9H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyKNQDPOSFGCPOAF-UHFFFAOYSA-N
XLogP11.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.55
LogP ≤ 511.04
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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Frequently Asked Questions

What is the IUPAC name of CID 87865792?
The IUPAC name of CID 87865792 (CID 87865792) is not available.
What is the SMILES notation for CID 87865792?
The canonical SMILES for CID 87865792 is Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2c(C(C)C)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Ti].
What is the InChIKey of CID 87865792?
The InChIKey is KNQDPOSFGCPOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15.C13H15.2CH3.2ClH.Si.Ti/c1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;1-9(2)12-6-4-5-11-7-10(3)8-13(11)12;;;;;;/h2-13H,1H3;4-9H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87865792?
CID 87865792 has a molecular weight of 605.55 g/mol, XLogP of 11.04, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87865792 is sourced from PubChem (CID 87865792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).