(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole;4-methylbenzenesulfonate

C62H54N2O3S — CID 21080091

About (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole;4-methylbenzenesulfonate

(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole;4-methylbenzenesulfonate (PubChem CID 21080091) has the molecular formula C62H54N2O3S and a molecular weight of 907.19 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole;4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole;4-methylbenzenesulfonate
• PubChem CID: 21080091
• Molecular Formula: C62H54N2O3S
• Molecular Weight: 907.19 g/mol
• Exact Mass: 906.39
• IUPAC Name: (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole;4-methylbenzenesulfonate
• SMILES: CC1(C)C(/C=C/C2=C(c3ccccc3)/C(=C/C=C3/N(c4ccccc4)c4ccc5ccccc5c4C3(C)C)CC2)=[N+](c2ccccc2)c2ccc3ccccc3c21.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C55H47N2.C7H8O3S/c1-54(2)49(56(43-22-10-6-11-23-43)47-34-30-38-18-14-16-26-45(38)52(47)54)36-32-41-28-29-42(51(41)40-20-8-5-9-21-40)33-37-50-55(3,4)53-46-27-17-15-19-39(46)31-35-48(53)57(50)44-24-12-7-13-25-44;1-6-2-4-7(5-3-6)11(8,9)10/h5-27,30-37H,28-29H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: KULODSRKCDMZIY-UHFFFAOYSA-M
• XLogP: 15.20
• TPSA: 63.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.19
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole;4-methylbenzenesulfonate?

The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole;4-methylbenzenesulfonate (CID 21080091) is (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole;4-methylbenzenesulfonate.

What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole;4-methylbenzenesulfonate?

The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole;4-methylbenzenesulfonate is CC1(C)C(/C=C/C2=C(c3ccccc3)/C(=C/C=C3/N(c4ccccc4)c4ccc5ccccc5c4C3(C)C)CC2)=[N+](c2ccccc2)c2ccc3ccccc3c21.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole;4-methylbenzenesulfonate?

The InChIKey is KULODSRKCDMZIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C55H47N2.C7H8O3S/c1-54(2)49(56(43-22-10-6-11-23-43)47-34-30-38-18-14-16-26-45(38)52(47)54)36-32-41-28-29-42(51(41)40-20-8-5-9-21-40)33-37-50-55(3,4)53-46-27-17-15-19-39(46)31-35-48(53)57(50)44-24-12-7-13-25-44;1-6-2-4-7(5-3-6)11(8,9)10/h5-27,30-37H,28-29H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.

What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole;4-methylbenzenesulfonate?

(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole;4-methylbenzenesulfonate has a molecular weight of 907.19 g/mol, XLogP of 15.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole;4-methylbenzenesulfonate is sourced from PubChem (CID 21080091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).