6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]hexanamide hexafluorophosphate

C50H52F6N7OP — CID 155294100

About 6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]hexanamide hexafluorophosphate

6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]hexanamide hexafluorophosphate (PubChem CID 155294100) has the molecular formula C50H52F6N7OP and a molecular weight of 911.98 g/mol. Its IUPAC name is 6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]hexanamide hexafluorophosphate.

Molecular Properties

• Compound Name: 6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]hexanamide hexafluorophosphate
• PubChem CID: 155294100
• Molecular Formula: C50H52F6N7OP
• Molecular Weight: 911.98 g/mol
• Exact Mass: 911.39
• IUPAC Name: 6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]hexanamide hexafluorophosphate
• SMILES: Cc1nnc(-c2ccc(CNC(=O)CCCCCN3/C(=C/C=C/C=C/C4=[N+](C)c5ccc6ccccc6c5C4(C)C)C(C)(C)c4c3ccc3ccccc43)cc2)nn1.F[P-](F)(F)(F)(F)F
• InChI: InChI=1S/C50H51N7O.F6P/c1-34-52-54-48(55-53-34)38-26-24-35(25-27-38)33-51-45(58)23-11-8-16-32-57-42-31-29-37-18-13-15-20-40(37)47(42)50(4,5)44(57)22-10-7-9-21-43-49(2,3)46-39-19-14-12-17-36(39)28-30-41(46)56(43)6;1-7(2,3,4,5)6/h7,9-10,12-15,17-22,24-31H,8,11,16,23,32-33H2,1-6H3;/q;-1/p+1
• InChIKey: DUGKNXBOBSGEFD-UHFFFAOYSA-O
• XLogP: 13.61
• TPSA: 86.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.98
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]hexanamide hexafluorophosphate?

The IUPAC name of 6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]hexanamide hexafluorophosphate (CID 155294100) is 6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]hexanamide hexafluorophosphate.

What is the SMILES notation for 6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]hexanamide hexafluorophosphate?

The canonical SMILES for 6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]hexanamide hexafluorophosphate is Cc1nnc(-c2ccc(CNC(=O)CCCCCN3/C(=C/C=C/C=C/C4=[N+](C)c5ccc6ccccc6c5C4(C)C)C(C)(C)c4c3ccc3ccccc43)cc2)nn1.F[P-](F)(F)(F)(F)F.

What is the InChIKey of 6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]hexanamide hexafluorophosphate?

The InChIKey is DUGKNXBOBSGEFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H51N7O.F6P/c1-34-52-54-48(55-53-34)38-26-24-35(25-27-38)33-51-45(58)23-11-8-16-32-57-42-31-29-37-18-13-15-20-40(37)47(42)50(4,5)44(57)22-10-7-9-21-43-49(2,3)46-39-19-14-12-17-36(39)28-30-41(46)56(43)6;1-7(2,3,4,5)6/h7,9-10,12-15,17-22,24-31H,8,11,16,23,32-33H2,1-6H3;/q;-1/p+1.

What are the key properties of 6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]hexanamide hexafluorophosphate?

6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]hexanamide hexafluorophosphate has a molecular weight of 911.98 g/mol, XLogP of 13.61, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]hexanamide hexafluorophosphate is sourced from PubChem (CID 155294100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).