2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium

C58H52N4O2+2 — CID 76584392

About 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium

2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium (PubChem CID 76584392) has the molecular formula C58H52N4O2+2 and a molecular weight of 837.08 g/mol. Its IUPAC name is 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium.

Molecular Properties

• Compound Name: 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium
• PubChem CID: 76584392
• Molecular Formula: C58H52N4O2+2
• Molecular Weight: 837.08 g/mol
• Exact Mass: 836.41
• IUPAC Name: 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium
• SMILES: CN1C(=CC=Cc2oc3ccc4ccccc4c3[n+]2C)C(C)(Cc2ccc(CC3(C)C(=CC=Cc4oc5ccc6ccccc6c5[n+]4C)N(C)c4ccccc43)cc2)c2ccccc21
• InChI: InChI=1S/C58H52N4O2/c1-57(45-21-11-13-23-47(45)59(3)51(57)25-15-27-53-61(5)55-43-19-9-7-17-41(43)33-35-49(55)63-53)37-39-29-31-40(32-30-39)38-58(2)46-22-12-14-24-48(46)60(4)52(58)26-16-28-54-62(6)56-44-20-10-8-18-42(44)34-36-50(56)64-54/h7-36H,37-38H2,1-6H3/q+2
• InChIKey: ZZYQTGSOEUWMAP-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 40.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.08
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium?

The IUPAC name of 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium (CID 76584392) is 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium.

What is the SMILES notation for 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium?

The canonical SMILES for 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium is CN1C(=CC=Cc2oc3ccc4ccccc4c3[n+]2C)C(C)(Cc2ccc(CC3(C)C(=CC=Cc4oc5ccc6ccccc6c5[n+]4C)N(C)c4ccccc43)cc2)c2ccccc21.

What is the InChIKey of 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium?

The InChIKey is ZZYQTGSOEUWMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H52N4O2/c1-57(45-21-11-13-23-47(45)59(3)51(57)25-15-27-53-61(5)55-43-19-9-7-17-41(43)33-35-49(55)63-53)37-39-29-31-40(32-30-39)38-58(2)46-22-12-14-24-48(46)60(4)52(58)26-16-28-54-62(6)56-44-20-10-8-18-42(44)34-36-50(56)64-54/h7-36H,37-38H2,1-6H3/q+2.

What are the key properties of 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium?

2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium has a molecular weight of 837.08 g/mol, XLogP of 12.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium is sourced from PubChem (CID 76584392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).