6-[(10-phenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[d]pyridazine-5,7-dione

C22H10N2O2S3 — CID 176597174

IUPAC6-[(10-phenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[d]pyridazine-5,7-dione
SMILESO=C1C(=Cc2cc3sc4cc(-c5ccccc5)sc4c3s2)C(=O)c2cnncc21
InChIInChI=1S/C22H10N2O2S3/c25-19-13(20(26)15-10-24-23-9-14(15)19)6-12-7-17-21(27-12)22-18(28-17)8-16(29-22)11-4-2-1-3-5-11/h1-10H
InChIKeyQZYJNEORBVCYAT-UHFFFAOYSA-N
MW430.54 g/mol
LogP6.10
Rot. Bonds2

About 6-[(10-phenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[d]pyridazine-5,7-dione

6-[(10-phenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[d]pyridazine-5,7-dione (PubChem CID 176597174) has the molecular formula C22H10N2O2S3 and a molecular weight of 430.54 g/mol. Its IUPAC name is 6-[(10-phenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[d]pyridazine-5,7-dione.

Molecular Properties

Compound Name6-[(10-phenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[d]pyridazine-5,7-dione
PubChem CID176597174
Molecular FormulaC22H10N2O2S3
Molecular Weight430.54 g/mol
Exact Mass429.99
IUPAC Name6-[(10-phenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[d]pyridazine-5,7-dione
SMILESO=C1C(=Cc2cc3sc4cc(-c5ccccc5)sc4c3s2)C(=O)c2cnncc21
InChIInChI=1S/C22H10N2O2S3/c25-19-13(20(26)15-10-24-23-9-14(15)19)6-12-7-17-21(27-12)22-18(28-17)8-16(29-22)11-4-2-1-3-5-11/h1-10H
InChIKeyQZYJNEORBVCYAT-UHFFFAOYSA-N
XLogP6.10
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[(10-phenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[d]pyridazine-5,7-dione with MolForge

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Related Compounds

6-[[4-[5-[4-[(5,7-dioxocyclopenta[d]pyridazin-6-ylidene)methyl]phenyl]thieno[3,2-b]thiophen-2-yl]phenyl]methylidene]cyclopenta[d]pyridazine-5,7-dione
CID 176597158
2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione
CID 164998146
2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione
CID 164978510
2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735825
2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,13,13-tetramethyl-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]indene-1,3-dione
CID 164956189
2-[(5-phenylthieno[2,3-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione
CID 168736175
2-[[2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-4,8-dimethylthieno[2,3-f][1]benzothiol-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione
CID 165101871
2-[[5-phenyl-1-(4-trimethylsilylphenyl)thieno[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168736033
dibenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,17-dicarboxylate
CID 167051910
2-[[4-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]phenyl]methylidene]indene-1,3-dione
CID 176643790
2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168736092
4,10-bis(4-fluorophenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 138460263

Frequently Asked Questions

What is the IUPAC name of 6-[(10-phenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[d]pyridazine-5,7-dione?
The IUPAC name of 6-[(10-phenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[d]pyridazine-5,7-dione (CID 176597174) is 6-[(10-phenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[d]pyridazine-5,7-dione.
What is the SMILES notation for 6-[(10-phenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[d]pyridazine-5,7-dione?
The canonical SMILES for 6-[(10-phenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[d]pyridazine-5,7-dione is O=C1C(=Cc2cc3sc4cc(-c5ccccc5)sc4c3s2)C(=O)c2cnncc21.
What is the InChIKey of 6-[(10-phenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[d]pyridazine-5,7-dione?
The InChIKey is QZYJNEORBVCYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10N2O2S3/c25-19-13(20(26)15-10-24-23-9-14(15)19)6-12-7-17-21(27-12)22-18(28-17)8-16(29-22)11-4-2-1-3-5-11/h1-10H.
What are the key properties of 6-[(10-phenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[d]pyridazine-5,7-dione?
6-[(10-phenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[d]pyridazine-5,7-dione has a molecular weight of 430.54 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(10-phenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[d]pyridazine-5,7-dione is sourced from PubChem (CID 176597174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).