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

C51H26O4S4 — CID 164978510

About 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

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 (PubChem CID 164978510) has the molecular formula C51H26O4S4 and a molecular weight of 831.03 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 164978510
• Molecular Formula: C51H26O4S4
• Molecular Weight: 831.03 g/mol
• Exact Mass: 830.07
• IUPAC Name: 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
• SMILES: CC1(C)c2cc(C=C3C(=O)c4cc5cc6ccccc6cc5cc4C3=O)sc2-c2sc3c(sc4cc(C=C5C(=O)c6cc7cc8ccccc8cc7cc6C5=O)sc43)c21
• InChI: InChI=1S/C51H26O4S4/c1-51(2)39-21-31(19-37-42(52)33-15-27-11-23-7-3-4-8-24(23)12-28(27)16-34(33)43(37)53)56-46(39)48-41(51)49-50(59-48)47-40(58-49)22-32(57-47)20-38-44(54)35-17-29-13-25-9-5-6-10-26(25)14-30(29)18-36(35)45(38)55/h3-22H,1-2H3
• InChIKey: LMISOECYHMBZBH-UHFFFAOYSA-N
• XLogP: 14.08
• TPSA: 68.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.03
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)c2cc(C=C3C(=O)c4cc5cc6ccccc6cc5cc4C3=O)sc2-c2sc3c(sc4cc(C=C5C(=O)c6cc7cc8ccccc8cc7cc6C5=O)sc43)c21.

What is the InChIKey of 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?

The InChIKey is LMISOECYHMBZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H26O4S4/c1-51(2)39-21-31(19-37-42(52)33-15-27-11-23-7-3-4-8-24(23)12-28(27)16-34(33)43(37)53)56-46(39)48-41(51)49-50(59-48)47-40(58-49)22-32(57-47)20-38-44(54)35-17-29-13-25-9-5-6-10-26(25)14-30(29)18-36(35)45(38)55/h3-22H,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 831.03 g/mol, XLogP of 14.08, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 164978510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).