CID 176908740

C30H29O8SSe — CID 176908740

IUPAC—
SMILESO[Se]1C(c2ccccc2)C(c2ccccc2)=C2C1(O)C(O)(c1ccccc1)C(O)(c1ccccc1)S2(O)(O)(O)O
InChIInChI=1S/C30H29O8SSe/c31-28(23-17-9-3-10-18-23)29(32,24-19-11-4-12-20-24)39(34,35,36,37)27-25(21-13-5-1-6-14-21)26(40(38)30(27,28)33)22-15-7-2-8-16-22/h1-20,26,31-38H
InChIKeyIJIWMLGNGZAQDE-UHFFFAOYSA-N
MW628.58 g/mol
LogP4.50
Rot. Bonds4

About CID 176908740

CID 176908740 (PubChem CID 176908740) has the molecular formula C30H29O8SSe and a molecular weight of 628.58 g/mol.

Molecular Properties

Compound NameCID 176908740
PubChem CID176908740
Molecular FormulaC30H29O8SSe
Molecular Weight628.58 g/mol
Exact Mass629.07
IUPAC Name—
SMILESO[Se]1C(c2ccccc2)C(c2ccccc2)=C2C1(O)C(O)(c1ccccc1)C(O)(c1ccccc1)S2(O)(O)(O)O
InChIInChI=1S/C30H29O8SSe/c31-28(23-17-9-3-10-18-23)29(32,24-19-11-4-12-20-24)39(34,35,36,37)27-25(21-13-5-1-6-14-21)26(40(38)30(27,28)33)22-15-7-2-8-16-22/h1-20,26,31-38H
InChIKeyIJIWMLGNGZAQDE-UHFFFAOYSA-N
XLogP4.50
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.58
LogP ≤ 54.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 176908740?
The IUPAC name of CID 176908740 (CID 176908740) is not available.
What is the SMILES notation for CID 176908740?
The canonical SMILES for CID 176908740 is O[Se]1C(c2ccccc2)C(c2ccccc2)=C2C1(O)C(O)(c1ccccc1)C(O)(c1ccccc1)S2(O)(O)(O)O.
What is the InChIKey of CID 176908740?
The InChIKey is IJIWMLGNGZAQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29O8SSe/c31-28(23-17-9-3-10-18-23)29(32,24-19-11-4-12-20-24)39(34,35,36,37)27-25(21-13-5-1-6-14-21)26(40(38)30(27,28)33)22-15-7-2-8-16-22/h1-20,26,31-38H.
What are the key properties of CID 176908740?
CID 176908740 has a molecular weight of 628.58 g/mol, XLogP of 4.50, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176908740 is sourced from PubChem (CID 176908740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).