tetracen-5-yl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C63H33BF24N2O3 — CID 139736019

About tetracen-5-yl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

tetracen-5-yl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139736019) has the molecular formula C63H33BF24N2O3 and a molecular weight of 1332.73 g/mol. Its IUPAC name is tetracen-5-yl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: tetracen-5-yl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139736019
• Molecular Formula: C63H33BF24N2O3
• Molecular Weight: 1332.73 g/mol
• Exact Mass: 1332.22
• IUPAC Name: tetracen-5-yl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.O=C(C[n+]1ccnc(C(=O)Oc2c3ccccc3cc3cc4ccccc4cc23)c1)c1ccccc1
• InChI: InChI=1S/C32H12BF24.C31H21N2O3/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;34-29(21-8-2-1-3-9-21)20-33-15-14-32-28(19-33)31(35)36-30-26-13-7-6-12-24(26)17-25-16-22-10-4-5-11-23(22)18-27(25)30/h1-12H;1-19H,20H2/q-1;+1
• InChIKey: MRTIARLDOATPOQ-UHFFFAOYSA-N
• XLogP: 17.15
• TPSA: 60.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1332.73
LogP ≤ 5	17.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetracen-5-yl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of tetracen-5-yl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139736019) is tetracen-5-yl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for tetracen-5-yl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for tetracen-5-yl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.O=C(C[n+]1ccnc(C(=O)Oc2c3ccccc3cc3cc4ccccc4cc23)c1)c1ccccc1.

What is the InChIKey of tetracen-5-yl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is MRTIARLDOATPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C31H21N2O3/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;34-29(21-8-2-1-3-9-21)20-33-15-14-32-28(19-33)31(35)36-30-26-13-7-6-12-24(26)17-25-16-22-10-4-5-11-23(22)18-27(25)30/h1-12H;1-19H,20H2/q-1;+1.

What are the key properties of tetracen-5-yl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

tetracen-5-yl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1332.73 g/mol, XLogP of 17.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tetracen-5-yl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139736019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).