2-[(9,9-dimethyl-4-phenylthieno[3,2-b][1,4]benzazasilin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

C32H23NO2SSi — CID 154627973

IUPAC2-[(9,9-dimethyl-4-phenylthieno[3,2-b][1,4]benzazasilin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESC[Si]1(C)c2ccccc2N(c2ccccc2)c2cc(C=C3C(=O)c4cc5ccccc5cc4C3=O)sc21
InChIInChI=1S/C32H23NO2SSi/c1-37(2)29-15-9-8-14-27(29)33(22-12-4-3-5-13-22)28-19-23(36-32(28)37)18-26-30(34)24-16-20-10-6-7-11-21(20)17-25(24)31(26)35/h3-19H,1-2H3
InChIKeyDLHJQWNBIWNXAK-UHFFFAOYSA-N
MW513.69 g/mol
LogP6.97
Rot. Bonds2

About 2-[(9,9-dimethyl-4-phenylthieno[3,2-b][1,4]benzazasilin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[(9,9-dimethyl-4-phenylthieno[3,2-b][1,4]benzazasilin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 154627973) has the molecular formula C32H23NO2SSi and a molecular weight of 513.69 g/mol. Its IUPAC name is 2-[(9,9-dimethyl-4-phenylthieno[3,2-b][1,4]benzazasilin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[(9,9-dimethyl-4-phenylthieno[3,2-b][1,4]benzazasilin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID154627973
Molecular FormulaC32H23NO2SSi
Molecular Weight513.69 g/mol
Exact Mass513.12
IUPAC Name2-[(9,9-dimethyl-4-phenylthieno[3,2-b][1,4]benzazasilin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESC[Si]1(C)c2ccccc2N(c2ccccc2)c2cc(C=C3C(=O)c4cc5ccccc5cc4C3=O)sc21
InChIInChI=1S/C32H23NO2SSi/c1-37(2)29-15-9-8-14-27(29)33(22-12-4-3-5-13-22)28-19-23(36-32(28)37)18-26-30(34)24-16-20-10-6-7-11-21(20)17-25(24)31(26)35/h3-19H,1-2H3
InChIKeyDLHJQWNBIWNXAK-UHFFFAOYSA-N
XLogP6.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 56.97
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 2-[(9,9-dimethyl-4-phenylthieno[3,2-b][1,4]benzazasilin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[(9,9-dimethyl-4-phenylthieno[3,2-b][1,4]benzazasilin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 154627973) is 2-[(9,9-dimethyl-4-phenylthieno[3,2-b][1,4]benzazasilin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[(9,9-dimethyl-4-phenylthieno[3,2-b][1,4]benzazasilin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[(9,9-dimethyl-4-phenylthieno[3,2-b][1,4]benzazasilin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is C[Si]1(C)c2ccccc2N(c2ccccc2)c2cc(C=C3C(=O)c4cc5ccccc5cc4C3=O)sc21.
What is the InChIKey of 2-[(9,9-dimethyl-4-phenylthieno[3,2-b][1,4]benzazasilin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is DLHJQWNBIWNXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23NO2SSi/c1-37(2)29-15-9-8-14-27(29)33(22-12-4-3-5-13-22)28-19-23(36-32(28)37)18-26-30(34)24-16-20-10-6-7-11-21(20)17-25(24)31(26)35/h3-19H,1-2H3.
What are the key properties of 2-[(9,9-dimethyl-4-phenylthieno[3,2-b][1,4]benzazasilin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[(9,9-dimethyl-4-phenylthieno[3,2-b][1,4]benzazasilin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 513.69 g/mol, XLogP of 6.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9,9-dimethyl-4-phenylthieno[3,2-b][1,4]benzazasilin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 154627973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).