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

C34H16N4O4S2 — CID 176597158

IUPAC6-[[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
SMILESO=C1C(=Cc2ccc(-c3cc4sc(-c5ccc(C=C6C(=O)c7cnncc7C6=O)cc5)cc4s3)cc2)C(=O)c2cnncc21
InChIInChI=1S/C34H16N4O4S2/c39-31-21(32(40)24-14-36-35-13-23(24)31)9-17-1-5-19(6-2-17)27-11-29-30(43-27)12-28(44-29)20-7-3-18(4-8-20)10-22-33(41)25-15-37-38-16-26(25)34(22)42/h1-16H
InChIKeyRHZCBBSUSQTHRS-UHFFFAOYSA-N
MW608.66 g/mol
LogP6.80
Rot. Bonds4

About 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

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 (PubChem CID 176597158) has the molecular formula C34H16N4O4S2 and a molecular weight of 608.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID176597158
Molecular FormulaC34H16N4O4S2
Molecular Weight608.66 g/mol
Exact Mass608.06
IUPAC Name6-[[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
SMILESO=C1C(=Cc2ccc(-c3cc4sc(-c5ccc(C=C6C(=O)c7cnncc7C6=O)cc5)cc4s3)cc2)C(=O)c2cnncc21
InChIInChI=1S/C34H16N4O4S2/c39-31-21(32(40)24-14-36-35-13-23(24)31)9-17-1-5-19(6-2-17)27-11-29-30(43-27)12-28(44-29)20-7-3-18(4-8-20)10-22-33(41)25-15-37-38-16-26(25)34(22)42/h1-16H
InChIKeyRHZCBBSUSQTHRS-UHFFFAOYSA-N
XLogP6.80
TPSA119.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.66
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[[6-[anthracen-2-yl-(2-phenylthieno[3,2-b]thiophen-5-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 51348839
2-[[5-(4-methylphenyl)thieno[3,2-b]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 170175022
2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735825
2-[[4-(N-[4-[4-(N-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]methylidene]indene-1,3-dione
CID 20617859
4-[(1,3-dioxoinden-2-ylidene)methyl]benzoic acid
CID 4050539
2-[[5-(4-methoxyphenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168736342
4-[2-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-1-phenylthieno[2,3-d]imidazol-5-yl]benzonitrile
CID 170174815
2-[(2Z)-2-[[5-[4-(dimethylamino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 176630289
4-[2-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]-1-phenylthieno[2,3-d]imidazol-5-yl]benzonitrile
CID 170174823
2-[(2-phenylpyrimidin-5-yl)methylidene]indene-1,3-dione
CID 47056693

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C(=Cc2ccc(-c3cc4sc(-c5ccc(C=C6C(=O)c7cnncc7C6=O)cc5)cc4s3)cc2)C(=O)c2cnncc21.
What is the InChIKey of 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?
The InChIKey is RHZCBBSUSQTHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H16N4O4S2/c39-31-21(32(40)24-14-36-35-13-23(24)31)9-17-1-5-19(6-2-17)27-11-29-30(43-27)12-28(44-29)20-7-3-18(4-8-20)10-22-33(41)25-15-37-38-16-26(25)34(22)42/h1-16H.
What are the key properties of 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?
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 has a molecular weight of 608.66 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176597158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).