5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[4-[2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide;gold(3+);tetrafluoroborate

C76H72AuBF4N4 — CID 11564412

About 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[4-[2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide;gold(3+);tetrafluoroborate

5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[4-[2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide;gold(3+);tetrafluoroborate (PubChem CID 11564412) has the molecular formula C76H72AuBF4N4 and a molecular weight of 1325.21 g/mol. Its IUPAC name is 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[4-[2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide;gold(3+);tetrafluoroborate.

Molecular Properties

• Compound Name: 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[4-[2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide;gold(3+);tetrafluoroborate
• PubChem CID: 11564412
• Molecular Formula: C76H72AuBF4N4
• Molecular Weight: 1325.21 g/mol
• Exact Mass: 1324.55
• IUPAC Name: 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[4-[2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide;gold(3+);tetrafluoroborate
• SMILES: CCC1=C(C)c2nc1cc1[n-]c(c(C)c1CC)c(-c1ccc(C#Cc3ccc(C#Cc4ccc(C#Cc5ccccc5)cc4)cc3)cc1)c1nc(cc3[n-]c(c(C)c3CC)c2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C(CC)=C1C.F[B-](F)(F)F.[Au+3]
• InChI: InChI=1S/C76H72N4.Au.BF4/c1-15-61-47(5)71-69(57-40-38-56(39-41-57)37-36-55-34-32-54(33-35-55)31-30-53-28-26-52(27-29-53)25-24-51-22-20-19-21-23-51)72-48(6)62(16-2)66(78-72)46-68-64(18-4)50(8)74(80-68)70(73-49(7)63(17-3)67(79-73)45-65(61)77-71)58-42-59(75(9,10)11)44-60(43-58)76(12,13)14;;2-1(3,4)5/h19-23,26-29,32-35,38-46H,15-18H2,1-14H3;;/q-2;+3;-1/b65-45-,66-46-,67-45-,68-46-,71-69-,72-69-,73-70-,74-70-
• InChIKey: DKSCDWOPQDKFTM-FPCNXAKGSA-N
• XLogP: 19.42
• TPSA: 53.98 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1325.21
LogP ≤ 5	19.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[4-[2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide;gold(3+);tetrafluoroborate?

The IUPAC name of 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[4-[2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide;gold(3+);tetrafluoroborate (CID 11564412) is 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[4-[2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide;gold(3+);tetrafluoroborate.

What is the SMILES notation for 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[4-[2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide;gold(3+);tetrafluoroborate?

The canonical SMILES for 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[4-[2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide;gold(3+);tetrafluoroborate is CCC1=C(C)c2nc1cc1[n-]c(c(C)c1CC)c(-c1ccc(C#Cc3ccc(C#Cc4ccc(C#Cc5ccccc5)cc4)cc3)cc1)c1nc(cc3[n-]c(c(C)c3CC)c2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C(CC)=C1C.F[B-](F)(F)F.[Au+3].

What is the InChIKey of 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[4-[2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide;gold(3+);tetrafluoroborate?

The InChIKey is DKSCDWOPQDKFTM-FPCNXAKGSA-N. The full InChI is InChI=1S/C76H72N4.Au.BF4/c1-15-61-47(5)71-69(57-40-38-56(39-41-57)37-36-55-34-32-54(33-35-55)31-30-53-28-26-52(27-29-53)25-24-51-22-20-19-21-23-51)72-48(6)62(16-2)66(78-72)46-68-64(18-4)50(8)74(80-68)70(73-49(7)63(17-3)67(79-73)45-65(61)77-71)58-42-59(75(9,10)11)44-60(43-58)76(12,13)14;;2-1(3,4)5/h19-23,26-29,32-35,38-46H,15-18H2,1-14H3;;/q-2;+3;-1/b65-45-,66-46-,67-45-,68-46-,71-69-,72-69-,73-70-,74-70-;;.

What are the key properties of 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[4-[2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide;gold(3+);tetrafluoroborate?

5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[4-[2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide;gold(3+);tetrafluoroborate has a molecular weight of 1325.21 g/mol, XLogP of 19.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[4-[2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide;gold(3+);tetrafluoroborate is sourced from PubChem (CID 11564412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).