2-[4-[10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane

C54H36F10N4Si2 — CID 135481097

About 2-[4-[10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane

2-[4-[10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane (PubChem CID 135481097) has the molecular formula C54H36F10N4Si2 and a molecular weight of 987.06 g/mol. Its IUPAC name is 2-[4-[10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[4-[10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane
• PubChem CID: 135481097
• Molecular Formula: C54H36F10N4Si2
• Molecular Weight: 987.06 g/mol
• Exact Mass: 986.23
• IUPAC Name: 2-[4-[10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane
• SMILES: C[Si](C)(C)C#Cc1ccc(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4ccc(C#C[Si](C)(C)C)cc4)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C54H36F10N4Si2/c1-69(2,3)25-23-27-7-11-29(12-8-27)39-31-15-19-35(65-31)41(43-45(55)49(59)53(63)50(60)46(43)56)37-21-17-33(67-37)40(30-13-9-28(10-14-30)24-26-70(4,5)6)34-18-22-38(68-34)42(36-20-16-32(39)66-36)44-47(57)51(61)54(64)52(62)48(44)58/h7-22,65,68H,1-6H3/b39-31-,39-32-,40-33-,40-34-,41-35+,41-37+,42-36+,42-38+
• InChIKey: SJBGDQHYLVXXIK-GZDMYJCGSA-N
• XLogP: 15.17
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.06
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane?

The IUPAC name of 2-[4-[10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane (CID 135481097) is 2-[4-[10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane.

What is the SMILES notation for 2-[4-[10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane?

The canonical SMILES for 2-[4-[10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane is C[Si](C)(C)C#Cc1ccc(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4ccc(C#C[Si](C)(C)C)cc4)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 2-[4-[10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane?

The InChIKey is SJBGDQHYLVXXIK-GZDMYJCGSA-N. The full InChI is InChI=1S/C54H36F10N4Si2/c1-69(2,3)25-23-27-7-11-29(12-8-27)39-31-15-19-35(65-31)41(43-45(55)49(59)53(63)50(60)46(43)56)37-21-17-33(67-37)40(30-13-9-28(10-14-30)24-26-70(4,5)6)34-18-22-38(68-34)42(36-20-16-32(39)66-36)44-47(57)51(61)54(64)52(62)48(44)58/h7-22,65,68H,1-6H3/b39-31-,39-32-,40-33-,40-34-,41-35+,41-37+,42-36+,42-38+.

What are the key properties of 2-[4-[10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane?

2-[4-[10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane has a molecular weight of 987.06 g/mol, XLogP of 15.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 135481097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).