2,2,2-trifluoroethyl 4-[[6-[[4,7-bis[[6-[ethoxy-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]phosphoryl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]-ethoxyphosphoryl]benzenesulfonate

C90H95F9N7O20P3S3 — CID 123356495

About 2,2,2-trifluoroethyl 4-[[6-[[4,7-bis[[6-[ethoxy-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]phosphoryl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]-ethoxyphosphoryl]benzenesulfonate

2,2,2-trifluoroethyl 4-[[6-[[4,7-bis[[6-[ethoxy-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]phosphoryl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]-ethoxyphosphoryl]benzenesulfonate (PubChem CID 123356495) has the molecular formula C90H95F9N7O20P3S3 and a molecular weight of 1954.88 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[[6-[[4,7-bis[[6-[ethoxy-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]phosphoryl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]-ethoxyphosphoryl]benzenesulfonate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl 4-[[6-[[4,7-bis[[6-[ethoxy-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]phosphoryl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]-ethoxyphosphoryl]benzenesulfonate
• PubChem CID: 123356495
• Molecular Formula: C90H95F9N7O20P3S3
• Molecular Weight: 1954.88 g/mol
• Exact Mass: 1953.49
• IUPAC Name: 2,2,2-trifluoroethyl 4-[[6-[[4,7-bis[[6-[ethoxy-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]phosphoryl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]-ethoxyphosphoryl]benzenesulfonate
• SMILES: CCOP(=O)(c1ccc(S(=O)(=O)OCC(F)(F)F)cc1)c1cc(C#Cc2ccc(OC)cc2)cc(CN2CCN(Cc3cc(C#Cc4ccc(OC)cc4)cc(P(=O)(OCC)c4ccc(S(=O)(=O)OCC(F)(F)F)cc4)n3)CC(CCCCNC(=O)OC(C)(C)C)N(Cc3cc(C#Cc4ccc(OC)cc4)cc(P(=O)(OCC)c4ccc(S(=O)(=O)OCC(F)(F)F)cc4)n3)CC2)n1
• InChI: InChI=1S/C90H95F9N7O20P3S3/c1-10-120-127(108,77-34-40-80(41-35-77)130(111,112)123-61-88(91,92)93)83-54-67(19-16-64-22-28-74(117-7)29-23-64)51-70(101-83)57-104-47-48-105(58-71-52-68(20-17-65-24-30-75(118-8)31-25-65)55-84(102-71)128(109,121-11-2)78-36-42-81(43-37-78)131(113,114)124-62-89(94,95)96)60-73(15-13-14-46-100-86(107)126-87(4,5)6)106(50-49-104)59-72-53-69(21-18-66-26-32-76(119-9)33-27-66)56-85(103-72)129(110,122-12-3)79-38-44-82(45-39-79)132(115,116)125-63-90(97,98)99/h22-45,51-56,73H,10-15,46-50,57-63H2,1-9H3,(H,100,107)
• InChIKey: KYUVBDUREKLKJL-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 323.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 35
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1954.88
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[[6-[[4,7-bis[[6-[ethoxy-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]phosphoryl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]-ethoxyphosphoryl]benzenesulfonate?

The IUPAC name of 2,2,2-trifluoroethyl 4-[[6-[[4,7-bis[[6-[ethoxy-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]phosphoryl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]-ethoxyphosphoryl]benzenesulfonate (CID 123356495) is 2,2,2-trifluoroethyl 4-[[6-[[4,7-bis[[6-[ethoxy-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]phosphoryl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]-ethoxyphosphoryl]benzenesulfonate.

What is the SMILES notation for 2,2,2-trifluoroethyl 4-[[6-[[4,7-bis[[6-[ethoxy-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]phosphoryl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]-ethoxyphosphoryl]benzenesulfonate?

The canonical SMILES for 2,2,2-trifluoroethyl 4-[[6-[[4,7-bis[[6-[ethoxy-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]phosphoryl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]-ethoxyphosphoryl]benzenesulfonate is CCOP(=O)(c1ccc(S(=O)(=O)OCC(F)(F)F)cc1)c1cc(C#Cc2ccc(OC)cc2)cc(CN2CCN(Cc3cc(C#Cc4ccc(OC)cc4)cc(P(=O)(OCC)c4ccc(S(=O)(=O)OCC(F)(F)F)cc4)n3)CC(CCCCNC(=O)OC(C)(C)C)N(Cc3cc(C#Cc4ccc(OC)cc4)cc(P(=O)(OCC)c4ccc(S(=O)(=O)OCC(F)(F)F)cc4)n3)CC2)n1.

What is the InChIKey of 2,2,2-trifluoroethyl 4-[[6-[[4,7-bis[[6-[ethoxy-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]phosphoryl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]-ethoxyphosphoryl]benzenesulfonate?

The InChIKey is KYUVBDUREKLKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H95F9N7O20P3S3/c1-10-120-127(108,77-34-40-80(41-35-77)130(111,112)123-61-88(91,92)93)83-54-67(19-16-64-22-28-74(117-7)29-23-64)51-70(101-83)57-104-47-48-105(58-71-52-68(20-17-65-24-30-75(118-8)31-25-65)55-84(102-71)128(109,121-11-2)78-36-42-81(43-37-78)131(113,114)124-62-89(94,95)96)60-73(15-13-14-46-100-86(107)126-87(4,5)6)106(50-49-104)59-72-53-69(21-18-66-26-32-76(119-9)33-27-66)56-85(103-72)129(110,122-12-3)79-38-44-82(45-39-79)132(115,116)125-63-90(97,98)99/h22-45,51-56,73H,10-15,46-50,57-63H2,1-9H3,(H,100,107).

What are the key properties of 2,2,2-trifluoroethyl 4-[[6-[[4,7-bis[[6-[ethoxy-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]phosphoryl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]-ethoxyphosphoryl]benzenesulfonate?

2,2,2-trifluoroethyl 4-[[6-[[4,7-bis[[6-[ethoxy-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]phosphoryl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]-ethoxyphosphoryl]benzenesulfonate has a molecular weight of 1954.88 g/mol, XLogP of 13.58, 35 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl 4-[[6-[[4,7-bis[[6-[ethoxy-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]phosphoryl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]-ethoxyphosphoryl]benzenesulfonate is sourced from PubChem (CID 123356495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).