CID 10258615

C42H35LiO2S2 — CID 10258615

IUPAC—
SMILES[Li+].[c-]1c2cccc1-c1ccc(cc1)CSCc1ccc(cc1)OCc1ccccc1COc1ccc(cc1)CSCc1ccc-2cc1
InChIInChI=1S/C42H35O2S2.Li/c1-2-5-40-26-44-42-22-14-34(15-23-42)30-46-28-32-10-18-36(19-11-32)38-7-3-6-37(24-38)35-16-8-31(9-17-35)27-45-29-33-12-20-41(21-13-33)43-25-39(40)4-1;/h1-23H,25-30H2;/q-1;+1
InChIKeyNTEPACKGEHGZFT-UHFFFAOYSA-N
MW642.82 g/mol
LogP8.16
Rot. Bonds

About CID 10258615

CID 10258615 (PubChem CID 10258615) has the molecular formula C42H35LiO2S2 and a molecular weight of 642.82 g/mol.

Molecular Properties

Compound NameCID 10258615
PubChem CID10258615
Molecular FormulaC42H35LiO2S2
Molecular Weight642.82 g/mol
Exact Mass642.22
IUPAC Name—
SMILES[Li+].[c-]1c2cccc1-c1ccc(cc1)CSCc1ccc(cc1)OCc1ccccc1COc1ccc(cc1)CSCc1ccc-2cc1
InChIInChI=1S/C42H35O2S2.Li/c1-2-5-40-26-44-42-22-14-34(15-23-42)30-46-28-32-10-18-36(19-11-32)38-7-3-6-37(24-38)35-16-8-31(9-17-35)27-45-29-33-12-20-41(21-13-33)43-25-39(40)4-1;/h1-23H,25-30H2;/q-1;+1
InChIKeyNTEPACKGEHGZFT-UHFFFAOYSA-N
XLogP8.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.82
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 10258615?
The IUPAC name of CID 10258615 (CID 10258615) is not available.
What is the SMILES notation for CID 10258615?
The canonical SMILES for CID 10258615 is [Li+].[c-]1c2cccc1-c1ccc(cc1)CSCc1ccc(cc1)OCc1ccccc1COc1ccc(cc1)CSCc1ccc-2cc1.
What is the InChIKey of CID 10258615?
The InChIKey is NTEPACKGEHGZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35O2S2.Li/c1-2-5-40-26-44-42-22-14-34(15-23-42)30-46-28-32-10-18-36(19-11-32)38-7-3-6-37(24-38)35-16-8-31(9-17-35)27-45-29-33-12-20-41(21-13-33)43-25-39(40)4-1;/h1-23H,25-30H2;/q-1;+1.
What are the key properties of CID 10258615?
CID 10258615 has a molecular weight of 642.82 g/mol, XLogP of 8.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10258615 is sourced from PubChem (CID 10258615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).