9-[5-[bis[2-(1-tritylimidazol-2-yl)ethoxy]phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C69H63F3N5O4P — CID 22891367

IUPAC9-[5-[bis[2-(1-tritylimidazol-2-yl)ethoxy]phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCCP(=O)(OCCc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)OCCc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C69H63F3N5O4P/c70-67(71,72)52-75-65(78)66(61-40-22-20-38-59(61)60-39-21-23-41-62(60)66)44-24-7-25-51-82(79,80-49-42-63-73-45-47-76(63)68(53-26-8-1-9-27-53,54-28-10-2-11-29-54)55-30-12-3-13-31-55)81-50-43-64-74-46-48-77(64)69(56-32-14-4-15-33-56,57-34-16-5-17-35-57)58-36-18-6-19-37-58/h1-6,8-23,26-41,45-48H,7,24-25,42-44,49-52H2,(H,75,78)
InChIKeyAQQAGQRHIQLZAY-UHFFFAOYSA-N
MW1114.26 g/mol
LogP14.98
Rot. Bonds24

About 9-[5-[bis[2-(1-tritylimidazol-2-yl)ethoxy]phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[5-[bis[2-(1-tritylimidazol-2-yl)ethoxy]phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 22891367) has the molecular formula C69H63F3N5O4P and a molecular weight of 1114.26 g/mol. Its IUPAC name is 9-[5-[bis[2-(1-tritylimidazol-2-yl)ethoxy]phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[5-[bis[2-(1-tritylimidazol-2-yl)ethoxy]phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID22891367
Molecular FormulaC69H63F3N5O4P
Molecular Weight1114.26 g/mol
Exact Mass1113.46
IUPAC Name9-[5-[bis[2-(1-tritylimidazol-2-yl)ethoxy]phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCCP(=O)(OCCc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)OCCc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C69H63F3N5O4P/c70-67(71,72)52-75-65(78)66(61-40-22-20-38-59(61)60-39-21-23-41-62(60)66)44-24-7-25-51-82(79,80-49-42-63-73-45-47-76(63)68(53-26-8-1-9-27-53,54-28-10-2-11-29-54)55-30-12-3-13-31-55)81-50-43-64-74-46-48-77(64)69(56-32-14-4-15-33-56,57-34-16-5-17-35-57)58-36-18-6-19-37-58/h1-6,8-23,26-41,45-48H,7,24-25,42-44,49-52H2,(H,75,78)
InChIKeyAQQAGQRHIQLZAY-UHFFFAOYSA-N
XLogP14.98
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.26
LogP ≤ 514.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[5-[bis[2-(1-tritylimidazol-2-yl)ethoxy]phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[5-[bis[2-(1-tritylimidazol-2-yl)ethoxy]phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 22891367) is 9-[5-[bis[2-(1-tritylimidazol-2-yl)ethoxy]phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[5-[bis[2-(1-tritylimidazol-2-yl)ethoxy]phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[5-[bis[2-(1-tritylimidazol-2-yl)ethoxy]phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(NCC(F)(F)F)C1(CCCCCP(=O)(OCCc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)OCCc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-[5-[bis[2-(1-tritylimidazol-2-yl)ethoxy]phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is AQQAGQRHIQLZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H63F3N5O4P/c70-67(71,72)52-75-65(78)66(61-40-22-20-38-59(61)60-39-21-23-41-62(60)66)44-24-7-25-51-82(79,80-49-42-63-73-45-47-76(63)68(53-26-8-1-9-27-53,54-28-10-2-11-29-54)55-30-12-3-13-31-55)81-50-43-64-74-46-48-77(64)69(56-32-14-4-15-33-56,57-34-16-5-17-35-57)58-36-18-6-19-37-58/h1-6,8-23,26-41,45-48H,7,24-25,42-44,49-52H2,(H,75,78).
What are the key properties of 9-[5-[bis[2-(1-tritylimidazol-2-yl)ethoxy]phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[5-[bis[2-(1-tritylimidazol-2-yl)ethoxy]phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 1114.26 g/mol, XLogP of 14.98, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[bis[2-(1-tritylimidazol-2-yl)ethoxy]phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 22891367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).