2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium;bis(trifluoroborane);difluoride

C50H46B2F8N6O6 — CID 161427090

About 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium;bis(trifluoroborane);difluoride

2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium;bis(trifluoroborane);difluoride (PubChem CID 161427090) has the molecular formula C50H46B2F8N6O6 and a molecular weight of 1000.56 g/mol. Its IUPAC name is 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium;bis(trifluoroborane);difluoride.

Molecular Properties

• Compound Name: 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium;bis(trifluoroborane);difluoride
• PubChem CID: 161427090
• Molecular Formula: C50H46B2F8N6O6
• Molecular Weight: 1000.56 g/mol
• Exact Mass: 1000.35
• IUPAC Name: 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium;bis(trifluoroborane);difluoride
• SMILES: CN1C(=CC=Cc2oc3cc([N+](=O)[O-])ccc3[n+]2C)C(C)(Cc2ccc(CC3(C)C(=CC=Cc4oc5cc([N+](=O)[O-])ccc5[n+]4C)N(C)c4ccccc43)cc2)c2ccccc21.FB(F)F.FB(F)F.[F-].[F-]
• InChI: InChI=1S/C50H46N6O6.2BF3.2FH/c1-49(37-13-7-9-15-39(37)51(3)45(49)17-11-19-47-53(5)41-27-25-35(55(57)58)29-43(41)61-47)31-33-21-23-34(24-22-33)32-50(2)38-14-8-10-16-40(38)52(4)46(50)18-12-20-48-54(6)42-28-26-36(56(59)60)30-44(42)62-48;2*2-1(3)4;;/h7-30H,31-32H2,1-6H3;;;2*1H/q+2;;;;/p-2
• InChIKey: VXMSFSMAHKMSEE-UHFFFAOYSA-L
• XLogP: 5.51
• TPSA: 126.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.56
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium;bis(trifluoroborane);difluoride?

The IUPAC name of 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium;bis(trifluoroborane);difluoride (CID 161427090) is 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium;bis(trifluoroborane);difluoride.

What is the SMILES notation for 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium;bis(trifluoroborane);difluoride?

The canonical SMILES for 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium;bis(trifluoroborane);difluoride is CN1C(=CC=Cc2oc3cc([N+](=O)[O-])ccc3[n+]2C)C(C)(Cc2ccc(CC3(C)C(=CC=Cc4oc5cc([N+](=O)[O-])ccc5[n+]4C)N(C)c4ccccc43)cc2)c2ccccc21.FB(F)F.FB(F)F.[F-].[F-].

What is the InChIKey of 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium;bis(trifluoroborane);difluoride?

The InChIKey is VXMSFSMAHKMSEE-UHFFFAOYSA-L. The full InChI is InChI=1S/C50H46N6O6.2BF3.2FH/c1-49(37-13-7-9-15-39(37)51(3)45(49)17-11-19-47-53(5)41-27-25-35(55(57)58)29-43(41)61-47)31-33-21-23-34(24-22-33)32-50(2)38-14-8-10-16-40(38)52(4)46(50)18-12-20-48-54(6)42-28-26-36(56(59)60)30-44(42)62-48;2*2-1(3)4;;/h7-30H,31-32H2,1-6H3;;;2*1H/q+2;;;;/p-2.

What are the key properties of 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium;bis(trifluoroborane);difluoride?

2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium;bis(trifluoroborane);difluoride has a molecular weight of 1000.56 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium;bis(trifluoroborane);difluoride is sourced from PubChem (CID 161427090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).