(2E)-2-[2-[3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)cyclopenta[a]naphthalen-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indole-7-sulfonate

C44H43NO12S4-4 — CID 91060960

About (2E)-2-[2-[3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)cyclopenta[a]naphthalen-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indole-7-sulfonate

(2E)-2-[2-[3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)cyclopenta[a]naphthalen-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indole-7-sulfonate (PubChem CID 91060960) has the molecular formula C44H43NO12S4-4 and a molecular weight of 906.09 g/mol. Its IUPAC name is (2E)-2-[2-[3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)cyclopenta[a]naphthalen-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indole-7-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[2-[3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)cyclopenta[a]naphthalen-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indole-7-sulfonate
• PubChem CID: 91060960
• Molecular Formula: C44H43NO12S4-4
• Molecular Weight: 906.09 g/mol
• Exact Mass: 905.17
• IUPAC Name: (2E)-2-[2-[3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)cyclopenta[a]naphthalen-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indole-7-sulfonate
• SMILES: CC1=C(/C=C/C2=C(CCS(=O)(=O)[O-])c3ccc4cc(SOO[O-])ccc4c3C2(C)C)CCCC1=C/C=C1/N(CCS(=O)(=O)[O-])c2ccc3cc(S(=O)(=O)[O-])ccc3c2C1(C)C
• InChI: InChI=1S/C44H47NO12S4/c1-27-28(10-18-38-36(21-23-59(47,48)49)37-15-9-30-25-32(58-57-56-46)13-16-34(30)41(37)43(38,2)3)7-6-8-29(27)12-20-40-44(4,5)42-35-17-14-33(61(53,54)55)26-31(35)11-19-39(42)45(40)22-24-60(50,51)52/h9-20,25-26,46H,6-8,21-24H2,1-5H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)/p-4/b18-10+,29-12?,40-20+
• InChIKey: JHLTZCMRWZYLKA-SYUWYJESSA-J
• XLogP: 7.32
• TPSA: 216.36 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.09
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)cyclopenta[a]naphthalen-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indole-7-sulfonate?

The IUPAC name of (2E)-2-[2-[3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)cyclopenta[a]naphthalen-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indole-7-sulfonate (CID 91060960) is (2E)-2-[2-[3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)cyclopenta[a]naphthalen-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indole-7-sulfonate.

What is the SMILES notation for (2E)-2-[2-[3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)cyclopenta[a]naphthalen-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indole-7-sulfonate?

The canonical SMILES for (2E)-2-[2-[3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)cyclopenta[a]naphthalen-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indole-7-sulfonate is CC1=C(/C=C/C2=C(CCS(=O)(=O)[O-])c3ccc4cc(SOO[O-])ccc4c3C2(C)C)CCCC1=C/C=C1/N(CCS(=O)(=O)[O-])c2ccc3cc(S(=O)(=O)[O-])ccc3c2C1(C)C.

What is the InChIKey of (2E)-2-[2-[3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)cyclopenta[a]naphthalen-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indole-7-sulfonate?

The InChIKey is JHLTZCMRWZYLKA-SYUWYJESSA-J. The full InChI is InChI=1S/C44H47NO12S4/c1-27-28(10-18-38-36(21-23-59(47,48)49)37-15-9-30-25-32(58-57-56-46)13-16-34(30)41(37)43(38,2)3)7-6-8-29(27)12-20-40-44(4,5)42-35-17-14-33(61(53,54)55)26-31(35)11-19-39(42)45(40)22-24-60(50,51)52/h9-20,25-26,46H,6-8,21-24H2,1-5H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)/p-4/b18-10+,29-12?,40-20+.

What are the key properties of (2E)-2-[2-[3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)cyclopenta[a]naphthalen-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indole-7-sulfonate?

(2E)-2-[2-[3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)cyclopenta[a]naphthalen-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indole-7-sulfonate has a molecular weight of 906.09 g/mol, XLogP of 7.32, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2-[3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)cyclopenta[a]naphthalen-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indole-7-sulfonate is sourced from PubChem (CID 91060960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).