5-[[10-(N-phenylanilino)spiro[3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-7,9'-fluorene]-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione

C42H24N2O2S2 — CID 138500652

IUPAC5-[[10-(N-phenylanilino)spiro[3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-7,9'-fluorene]-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione
SMILESO=C1C(=Cc2cc3c(s2)-c2ncc(N(c4ccccc4)c4ccccc4)cc2C32c3ccccc3-c3ccccc32)C(=O)c2cscc21
InChIInChI=1S/C42H24N2O2S2/c45-39-31(40(46)33-24-47-23-32(33)39)20-28-21-37-41(48-28)38-36(42(37)34-17-9-7-15-29(34)30-16-8-10-18-35(30)42)19-27(22-43-38)44(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-24H
InChIKeyHEBLJDPFFRRMAN-UHFFFAOYSA-N
MW652.80 g/mol
LogP10.48
Rot. Bonds4

About 5-[[10-(N-phenylanilino)spiro[3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-7,9'-fluorene]-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione

5-[[10-(N-phenylanilino)spiro[3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-7,9'-fluorene]-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione (PubChem CID 138500652) has the molecular formula C42H24N2O2S2 and a molecular weight of 652.80 g/mol. Its IUPAC name is 5-[[10-(N-phenylanilino)spiro[3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-7,9'-fluorene]-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione.

Molecular Properties

Compound Name5-[[10-(N-phenylanilino)spiro[3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-7,9'-fluorene]-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione
PubChem CID138500652
Molecular FormulaC42H24N2O2S2
Molecular Weight652.80 g/mol
Exact Mass652.13
IUPAC Name5-[[10-(N-phenylanilino)spiro[3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-7,9'-fluorene]-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione
SMILESO=C1C(=Cc2cc3c(s2)-c2ncc(N(c4ccccc4)c4ccccc4)cc2C32c3ccccc3-c3ccccc32)C(=O)c2cscc21
InChIInChI=1S/C42H24N2O2S2/c45-39-31(40(46)33-24-47-23-32(33)39)20-28-21-37-41(48-28)38-36(42(37)34-17-9-7-15-29(34)30-16-8-10-18-35(30)42)19-27(22-43-38)44(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-24H
InChIKeyHEBLJDPFFRRMAN-UHFFFAOYSA-N
XLogP10.48
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5-[[10-(N-phenylanilino)spiro[3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-7,9'-fluorene]-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[10-(N-phenylanilino)spiro[3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-7,9'-fluorene]-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione?
The IUPAC name of 5-[[10-(N-phenylanilino)spiro[3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-7,9'-fluorene]-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione (CID 138500652) is 5-[[10-(N-phenylanilino)spiro[3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-7,9'-fluorene]-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione.
What is the SMILES notation for 5-[[10-(N-phenylanilino)spiro[3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-7,9'-fluorene]-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione?
The canonical SMILES for 5-[[10-(N-phenylanilino)spiro[3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-7,9'-fluorene]-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione is O=C1C(=Cc2cc3c(s2)-c2ncc(N(c4ccccc4)c4ccccc4)cc2C32c3ccccc3-c3ccccc32)C(=O)c2cscc21.
What is the InChIKey of 5-[[10-(N-phenylanilino)spiro[3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-7,9'-fluorene]-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione?
The InChIKey is HEBLJDPFFRRMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2O2S2/c45-39-31(40(46)33-24-47-23-32(33)39)20-28-21-37-41(48-28)38-36(42(37)34-17-9-7-15-29(34)30-16-8-10-18-35(30)42)19-27(22-43-38)44(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-24H.
What are the key properties of 5-[[10-(N-phenylanilino)spiro[3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-7,9'-fluorene]-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione?
5-[[10-(N-phenylanilino)spiro[3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-7,9'-fluorene]-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione has a molecular weight of 652.80 g/mol, XLogP of 10.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[10-(N-phenylanilino)spiro[3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-7,9'-fluorene]-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione is sourced from PubChem (CID 138500652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).