1,3-diethyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate

C50H54N4O2S — CID 140641278

About 1,3-diethyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate

1,3-diethyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate (PubChem CID 140641278) has the molecular formula C50H54N4O2S and a molecular weight of 775.08 g/mol. Its IUPAC name is 1,3-diethyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate.

Molecular Properties

• Compound Name: 1,3-diethyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate
• PubChem CID: 140641278
• Molecular Formula: C50H54N4O2S
• Molecular Weight: 775.08 g/mol
• Exact Mass: 774.40
• IUPAC Name: 1,3-diethyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate
• SMILES: CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2c2c([O-])n(CC)c(=S)n(CC)c2=O)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C50H54N4O2S/c1-9-51-38-28-24-32-18-13-15-22-36(32)44(38)49(5,6)40(51)30-26-34-20-17-21-35(42(34)43-46(55)53(11-3)48(57)54(12-4)47(43)56)27-31-41-50(7,8)45-37-23-16-14-19-33(37)25-29-39(45)52(41)10-2/h13-16,18-19,22-31H,9-12,17,20-21H2,1-8H3/b34-26+,40-30+
• InChIKey: GPUQAFDZBQOPCJ-SKNYNBPMSA-N
• XLogP: 11.02
• TPSA: 56.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.08
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate?

The IUPAC name of 1,3-diethyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate (CID 140641278) is 1,3-diethyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate.

What is the SMILES notation for 1,3-diethyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate?

The canonical SMILES for 1,3-diethyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate is CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2c2c([O-])n(CC)c(=S)n(CC)c2=O)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 1,3-diethyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate?

The InChIKey is GPUQAFDZBQOPCJ-SKNYNBPMSA-N. The full InChI is InChI=1S/C50H54N4O2S/c1-9-51-38-28-24-32-18-13-15-22-36(32)44(38)49(5,6)40(51)30-26-34-20-17-21-35(42(34)43-46(55)53(11-3)48(57)54(12-4)47(43)56)27-31-41-50(7,8)45-37-23-16-14-19-33(37)25-29-39(45)52(41)10-2/h13-16,18-19,22-31H,9-12,17,20-21H2,1-8H3/b34-26+,40-30+.

What are the key properties of 1,3-diethyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate?

1,3-diethyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate has a molecular weight of 775.08 g/mol, XLogP of 11.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-diethyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate is sourced from PubChem (CID 140641278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).