2-[[11-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]cyclopenta[b]anthracene-1,3-dione

C52H32O4S2 — CID 165006691

About 2-[[11-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]cyclopenta[b]anthracene-1,3-dione

2-[[11-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]cyclopenta[b]anthracene-1,3-dione (PubChem CID 165006691) has the molecular formula C52H32O4S2 and a molecular weight of 784.96 g/mol. Its IUPAC name is 2-[[11-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]cyclopenta[b]anthracene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[11-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]cyclopenta[b]anthracene-1,3-dione
• PubChem CID: 165006691
• Molecular Formula: C52H32O4S2
• Molecular Weight: 784.96 g/mol
• Exact Mass: 784.17
• IUPAC Name: 2-[[11-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]cyclopenta[b]anthracene-1,3-dione
• SMILES: CC1(C)C(C=C2C(=O)c3cc4cc5ccccc5cc4cc3C2=O)=Cc2sc3c4c(sc3c21)C=C(C=C1C(=O)c2cc3cc5ccccc5cc3cc2C1=O)C4(C)C
• InChI: InChI=1S/C52H32O4S2/c1-51(2)33(21-39-45(53)35-17-29-13-25-9-5-6-10-26(25)14-30(29)18-36(35)46(39)54)23-41-43(51)49-50(57-41)44-42(58-49)24-34(52(44,3)4)22-40-47(55)37-19-31-15-27-11-7-8-12-28(27)16-32(31)20-38(37)48(40)56/h5-24H,1-4H3
• InChIKey: BEBOJMBHHAQVLK-UHFFFAOYSA-N
• XLogP: 12.94
• TPSA: 68.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.96
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[11-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]cyclopenta[b]anthracene-1,3-dione?

The IUPAC name of 2-[[11-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]cyclopenta[b]anthracene-1,3-dione (CID 165006691) is 2-[[11-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]cyclopenta[b]anthracene-1,3-dione.

What is the SMILES notation for 2-[[11-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]cyclopenta[b]anthracene-1,3-dione?

The canonical SMILES for 2-[[11-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]cyclopenta[b]anthracene-1,3-dione is CC1(C)C(C=C2C(=O)c3cc4cc5ccccc5cc4cc3C2=O)=Cc2sc3c4c(sc3c21)C=C(C=C1C(=O)c2cc3cc5ccccc5cc3cc2C1=O)C4(C)C.

What is the InChIKey of 2-[[11-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]cyclopenta[b]anthracene-1,3-dione?

The InChIKey is BEBOJMBHHAQVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32O4S2/c1-51(2)33(21-39-45(53)35-17-29-13-25-9-5-6-10-26(25)14-30(29)18-36(35)46(39)54)23-41-43(51)49-50(57-41)44-42(58-49)24-34(52(44,3)4)22-40-47(55)37-19-31-15-27-11-7-8-12-28(27)16-32(31)20-38(37)48(40)56/h5-24H,1-4H3.

What are the key properties of 2-[[11-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]cyclopenta[b]anthracene-1,3-dione?

2-[[11-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]cyclopenta[b]anthracene-1,3-dione has a molecular weight of 784.96 g/mol, XLogP of 12.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[11-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]cyclopenta[b]anthracene-1,3-dione is sourced from PubChem (CID 165006691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).