2-[(E)-2-[(3E)-3-[2-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxoinden-2-ylidene)hepta-1,3,5-trienyl]-3-oxoinden-1-olate;2-[(1E,3E,5E,7Z)-7-(1,3-dioxo-4-phenylcyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxo-4-phenylcyclopenta[b]naphthalen-1-olate;iodomethane;methanol

C145H102I2O18-4 — CID 158405707

About 2-[(E)-2-[(3E)-3-[2-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxoinden-2-ylidene)hepta-1,3,5-trienyl]-3-oxoinden-1-olate;2-[(1E,3E,5E,7Z)-7-(1,3-dioxo-4-phenylcyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxo-4-phenylcyclopenta[b]naphthalen-1-olate;iodomethane;methanol

2-[(E)-2-[(3E)-3-[2-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxoinden-2-ylidene)hepta-1,3,5-trienyl]-3-oxoinden-1-olate;2-[(1E,3E,5E,7Z)-7-(1,3-dioxo-4-phenylcyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxo-4-phenylcyclopenta[b]naphthalen-1-olate;iodomethane;methanol (PubChem CID 158405707) has the molecular formula C145H102I2O18-4 and a molecular weight of 2386.20 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-3-[2-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxoinden-2-ylidene)hepta-1,3,5-trienyl]-3-oxoinden-1-olate;2-[(1E,3E,5E,7Z)-7-(1,3-dioxo-4-phenylcyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxo-4-phenylcyclopenta[b]naphthalen-1-olate;iodomethane;methanol.

Molecular Properties

• Compound Name: 2-[(E)-2-[(3E)-3-[2-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxoinden-2-ylidene)hepta-1,3,5-trienyl]-3-oxoinden-1-olate;2-[(1E,3E,5E,7Z)-7-(1,3-dioxo-4-phenylcyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxo-4-phenylcyclopenta[b]naphthalen-1-olate;iodomethane;methanol
• PubChem CID: 158405707
• Molecular Formula: C145H102I2O18-4
• Molecular Weight: 2386.20 g/mol
• Exact Mass: 2384.52
• IUPAC Name: 2-[(E)-2-[(3E)-3-[2-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxoinden-2-ylidene)hepta-1,3,5-trienyl]-3-oxoinden-1-olate;2-[(1E,3E,5E,7Z)-7-(1,3-dioxo-4-phenylcyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxo-4-phenylcyclopenta[b]naphthalen-1-olate;iodomethane;methanol
• SMILES: CC1(C)CC(/C=C/C2=C([O-])c3cc4ccccc4cc3C2=O)=C/C(=C/C=C2C(=O)c3cc4ccccc4cc3C2=O)C1.CI.CI.CO.CO.O=C1/C(=C/C=C/C=C/C=C/C2=C([O-])c3cc4ccccc4c(-c4ccccc4)c3C2=O)C(=O)c2c1cc1ccccc1c2-c1ccccc1.O=C1C(=C/C=C/C=C/C=C/C2=C([O-])c3cc4ccccc4cc3C2=O)C(=O)c2cc3ccccc3cc21.O=C1C(=C/C=C/C=C/C=C/C2=C([O-])c3ccccc3C2=O)C(=O)c2ccccc21
• InChI: InChI=1S/C45H28O4.C38H28O4.C33H20O4.C25H16O4.2CH3I.2CH4O/c46-42-34(44(48)40-36(42)26-30-20-12-14-22-32(30)38(40)28-16-6-4-7-17-28)24-10-2-1-3-11-25-35-43(47)37-27-31-21-13-15-23-33(31)39(41(37)45(35)49)29-18-8-5-9-19-29;1-38(2)20-22(11-13-28-34(39)30-16-24-7-3-4-8-25(24)17-31(30)35(28)40)15-23(21-38)12-14-29-36(41)32-18-26-9-5-6-10-27(26)19-33(32)37(29)42;34-30-24(31(35)27-17-21-11-7-6-10-20(21)16-26(27)30)14-4-2-1-3-5-15-25-32(36)28-18-22-12-8-9-13-23(22)19-29(28)33(25)37;26-22-16-10-6-7-11-17(16)23(27)20(22)14-4-2-1-3-5-15-21-24(28)18-12-8-9-13-19(18)25(21)29;4*1-2/h1-27,46H;3-19,39H,20-21H2,1-2H3;1-19,34H;1-15,26H;2*1H3;2*2H,1H3/p-4/b2-1+,11-3+,24-10+,35-25-;13-11+,23-12-;2*2-1+,5-3+,14-4+
• InChIKey: GYQWUZBPYWTTEE-FSUQSKTOSA-J
• XLogP: 27.65
• TPSA: 337.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2386.20
LogP ≤ 5	27.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(E)-2-[(3E)-3-[2-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxoinden-2-ylidene)hepta-1,3,5-trienyl]-3-oxoinden-1-olate;2-[(1E,3E,5E,7Z)-7-(1,3-dioxo-4-phenylcyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxo-4-phenylcyclopenta[b]naphthalen-1-olate;iodomethane;methanol?

The IUPAC name of 2-[(E)-2-[(3E)-3-[2-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxoinden-2-ylidene)hepta-1,3,5-trienyl]-3-oxoinden-1-olate;2-[(1E,3E,5E,7Z)-7-(1,3-dioxo-4-phenylcyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxo-4-phenylcyclopenta[b]naphthalen-1-olate;iodomethane;methanol (CID 158405707) is 2-[(E)-2-[(3E)-3-[2-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxoinden-2-ylidene)hepta-1,3,5-trienyl]-3-oxoinden-1-olate;2-[(1E,3E,5E,7Z)-7-(1,3-dioxo-4-phenylcyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxo-4-phenylcyclopenta[b]naphthalen-1-olate;iodomethane;methanol.

What is the SMILES notation for 2-[(E)-2-[(3E)-3-[2-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxoinden-2-ylidene)hepta-1,3,5-trienyl]-3-oxoinden-1-olate;2-[(1E,3E,5E,7Z)-7-(1,3-dioxo-4-phenylcyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxo-4-phenylcyclopenta[b]naphthalen-1-olate;iodomethane;methanol?

The canonical SMILES for 2-[(E)-2-[(3E)-3-[2-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxoinden-2-ylidene)hepta-1,3,5-trienyl]-3-oxoinden-1-olate;2-[(1E,3E,5E,7Z)-7-(1,3-dioxo-4-phenylcyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxo-4-phenylcyclopenta[b]naphthalen-1-olate;iodomethane;methanol is CC1(C)CC(/C=C/C2=C([O-])c3cc4ccccc4cc3C2=O)=C/C(=C/C=C2C(=O)c3cc4ccccc4cc3C2=O)C1.CI.CI.CO.CO.O=C1/C(=C/C=C/C=C/C=C/C2=C([O-])c3cc4ccccc4c(-c4ccccc4)c3C2=O)C(=O)c2c1cc1ccccc1c2-c1ccccc1.O=C1C(=C/C=C/C=C/C=C/C2=C([O-])c3cc4ccccc4cc3C2=O)C(=O)c2cc3ccccc3cc21.O=C1C(=C/C=C/C=C/C=C/C2=C([O-])c3ccccc3C2=O)C(=O)c2ccccc21.

What is the InChIKey of 2-[(E)-2-[(3E)-3-[2-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxoinden-2-ylidene)hepta-1,3,5-trienyl]-3-oxoinden-1-olate;2-[(1E,3E,5E,7Z)-7-(1,3-dioxo-4-phenylcyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxo-4-phenylcyclopenta[b]naphthalen-1-olate;iodomethane;methanol?

The InChIKey is GYQWUZBPYWTTEE-FSUQSKTOSA-J. The full InChI is InChI=1S/C45H28O4.C38H28O4.C33H20O4.C25H16O4.2CH3I.2CH4O/c46-42-34(44(48)40-36(42)26-30-20-12-14-22-32(30)38(40)28-16-6-4-7-17-28)24-10-2-1-3-11-25-35-43(47)37-27-31-21-13-15-23-33(31)39(41(37)45(35)49)29-18-8-5-9-19-29;1-38(2)20-22(11-13-28-34(39)30-16-24-7-3-4-8-25(24)17-31(30)35(28)40)15-23(21-38)12-14-29-36(41)32-18-26-9-5-6-10-27(26)19-33(32)37(29)42;34-30-24(31(35)27-17-21-11-7-6-10-20(21)16-26(27)30)14-4-2-1-3-5-15-25-32(36)28-18-22-12-8-9-13-23(22)19-29(28)33(25)37;26-22-16-10-6-7-11-17(16)23(27)20(22)14-4-2-1-3-5-15-21-24(28)18-12-8-9-13-19(18)25(21)29;4*1-2/h1-27,46H;3-19,39H,20-21H2,1-2H3;1-19,34H;1-15,26H;2*1H3;2*2H,1H3/p-4/b2-1+,11-3+,24-10+,35-25-;13-11+,23-12-;2*2-1+,5-3+,14-4+;;;;.

What are the key properties of 2-[(E)-2-[(3E)-3-[2-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxoinden-2-ylidene)hepta-1,3,5-trienyl]-3-oxoinden-1-olate;2-[(1E,3E,5E,7Z)-7-(1,3-dioxo-4-phenylcyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxo-4-phenylcyclopenta[b]naphthalen-1-olate;iodomethane;methanol?

2-[(E)-2-[(3E)-3-[2-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxoinden-2-ylidene)hepta-1,3,5-trienyl]-3-oxoinden-1-olate;2-[(1E,3E,5E,7Z)-7-(1,3-dioxo-4-phenylcyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxo-4-phenylcyclopenta[b]naphthalen-1-olate;iodomethane;methanol has a molecular weight of 2386.20 g/mol, XLogP of 27.65, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[(3E)-3-[2-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxocyclopenta[b]naphthalen-1-olate;2-[(1E,3E,5E)-7-(1,3-dioxoinden-2-ylidene)hepta-1,3,5-trienyl]-3-oxoinden-1-olate;2-[(1E,3E,5E,7Z)-7-(1,3-dioxo-4-phenylcyclopenta[b]naphthalen-2-ylidene)hepta-1,3,5-trienyl]-3-oxo-4-phenylcyclopenta[b]naphthalen-1-olate;iodomethane;methanol is sourced from PubChem (CID 158405707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).