2-[[15-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione

C44H20F4N2O4S2 — CID 164959932

About 2-[[15-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione

2-[[15-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione (PubChem CID 164959932) has the molecular formula C44H20F4N2O4S2 and a molecular weight of 780.78 g/mol. Its IUPAC name is 2-[[15-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[15-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 164959932
• Molecular Formula: C44H20F4N2O4S2
• Molecular Weight: 780.78 g/mol
• Exact Mass: 780.08
• IUPAC Name: 2-[[15-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
• SMILES: Cn1c2cc3c4sc(C=C5C(=O)c6cc7cc(F)c(F)cc7cc6C5=O)cc4n(C)c3cc2c2sc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)cc21
• InChI: InChI=1S/C44H20F4N2O4S2/c1-49-35-15-28-36(50(2)38-14-22(56-44(28)38)12-30-41(53)25-5-19-9-33(47)34(48)10-20(19)6-26(25)42(30)54)16-27(35)43-37(49)13-21(55-43)11-29-39(51)23-3-17-7-31(45)32(46)8-18(17)4-24(23)40(29)52/h3-16H,1-2H3
• InChIKey: KIMFOBZTTGCBIJ-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 78.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.78
LogP ≤ 5	10.89
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[15-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[15-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione (CID 164959932) is 2-[[15-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[[15-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[[15-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione is Cn1c2cc3c4sc(C=C5C(=O)c6cc7cc(F)c(F)cc7cc6C5=O)cc4n(C)c3cc2c2sc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)cc21.

What is the InChIKey of 2-[[15-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?

The InChIKey is KIMFOBZTTGCBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H20F4N2O4S2/c1-49-35-15-28-36(50(2)38-14-22(56-44(28)38)12-30-41(53)25-5-19-9-33(47)34(48)10-20(19)6-26(25)42(30)54)16-27(35)43-37(49)13-21(55-43)11-29-39(51)23-3-17-7-31(45)32(46)8-18(17)4-24(23)40(29)52/h3-16H,1-2H3.

What are the key properties of 2-[[15-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?

2-[[15-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione has a molecular weight of 780.78 g/mol, XLogP of 10.89, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[15-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 164959932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).