(6E)-2-methyl-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione

C29H17NO2SSe2 — CID 140821930

IUPAC(6E)-2-methyl-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione
SMILESCc1cc2cc3c(cc2s1)C(=O)/C(=C/c1ccc(N2c4ccccc4[Se]c4ccccc42)[se]1)C3=O
InChIInChI=1S/C29H17NO2SSe2/c1-16-12-17-13-19-20(15-24(17)33-16)29(32)21(28(19)31)14-18-10-11-27(34-18)30-22-6-2-4-8-25(22)35-26-9-5-3-7-23(26)30/h2-15H,1H3/b21-14+
InChIKeyMNGUENJJLRKAGO-KGENOOAVSA-N
MW601.45 g/mol
LogP5.17
Rot. Bonds2

About (6E)-2-methyl-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione

(6E)-2-methyl-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione (PubChem CID 140821930) has the molecular formula C29H17NO2SSe2 and a molecular weight of 601.45 g/mol. Its IUPAC name is (6E)-2-methyl-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione.

Molecular Properties

Compound Name(6E)-2-methyl-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione
PubChem CID140821930
Molecular FormulaC29H17NO2SSe2
Molecular Weight601.45 g/mol
Exact Mass602.93
IUPAC Name(6E)-2-methyl-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione
SMILESCc1cc2cc3c(cc2s1)C(=O)/C(=C/c1ccc(N2c4ccccc4[Se]c4ccccc42)[se]1)C3=O
InChIInChI=1S/C29H17NO2SSe2/c1-16-12-17-13-19-20(15-24(17)33-16)29(32)21(28(19)31)14-18-10-11-27(34-18)30-22-6-2-4-8-25(22)35-26-9-5-3-7-23(26)30/h2-15H,1H3/b21-14+
InChIKeyMNGUENJJLRKAGO-KGENOOAVSA-N
XLogP5.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.45
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-2-methyl-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione?
The IUPAC name of (6E)-2-methyl-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione (CID 140821930) is (6E)-2-methyl-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione.
What is the SMILES notation for (6E)-2-methyl-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione?
The canonical SMILES for (6E)-2-methyl-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione is Cc1cc2cc3c(cc2s1)C(=O)/C(=C/c1ccc(N2c4ccccc4[Se]c4ccccc42)[se]1)C3=O.
What is the InChIKey of (6E)-2-methyl-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione?
The InChIKey is MNGUENJJLRKAGO-KGENOOAVSA-N. The full InChI is InChI=1S/C29H17NO2SSe2/c1-16-12-17-13-19-20(15-24(17)33-16)29(32)21(28(19)31)14-18-10-11-27(34-18)30-22-6-2-4-8-25(22)35-26-9-5-3-7-23(26)30/h2-15H,1H3/b21-14+.
What are the key properties of (6E)-2-methyl-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione?
(6E)-2-methyl-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione has a molecular weight of 601.45 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-methyl-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione is sourced from PubChem (CID 140821930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).