3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

C45H42F3N5O7S — CID 75097261

IUPAC3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C1CCC(=O)NC(Cc2cccs2)C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)NC(Cc2ccc(C(F)(F)F)cc2)C(=O)NC(C(=O)O)Cc2ccc(cc2)N1
InChIInChI=1S/C45H42F3N5O7S/c46-45(47,48)32-16-10-28(11-17-32)24-36-42(57)53-38(44(59)60)25-29-12-18-33(19-13-29)49-39(54)20-21-40(55)50-37(26-34-7-4-22-61-34)43(58)52-35(41(56)51-36)23-27-8-14-31(15-9-27)30-5-2-1-3-6-30/h1-19,22,35-38H,20-21,23-26H2,(H,49,54)(H,50,55)(H,51,56)(H,52,58)(H,53,57)(H,59,60)
InChIKeyNAYNZBUBFHLMFH-UHFFFAOYSA-N
MW853.92 g/mol
LogP5.46
Rot. Bonds8

About 3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 75097261) has the molecular formula C45H42F3N5O7S and a molecular weight of 853.92 g/mol. Its IUPAC name is 3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

Compound Name3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
PubChem CID75097261
Molecular FormulaC45H42F3N5O7S
Molecular Weight853.92 g/mol
Exact Mass853.28
IUPAC Name3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C1CCC(=O)NC(Cc2cccs2)C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)NC(Cc2ccc(C(F)(F)F)cc2)C(=O)NC(C(=O)O)Cc2ccc(cc2)N1
InChIInChI=1S/C45H42F3N5O7S/c46-45(47,48)32-16-10-28(11-17-32)24-36-42(57)53-38(44(59)60)25-29-12-18-33(19-13-29)49-39(54)20-21-40(55)50-37(26-34-7-4-22-61-34)43(58)52-35(41(56)51-36)23-27-8-14-31(15-9-27)30-5-2-1-3-6-30/h1-19,22,35-38H,20-21,23-26H2,(H,49,54)(H,50,55)(H,51,56)(H,52,58)(H,53,57)(H,59,60)
InChIKeyNAYNZBUBFHLMFH-UHFFFAOYSA-N
XLogP5.46
TPSA182.80 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.92
LogP ≤ 55.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze 3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The IUPAC name of 3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 75097261) is 3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.
What is the SMILES notation for 3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The canonical SMILES for 3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is O=C1CCC(=O)NC(Cc2cccs2)C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)NC(Cc2ccc(C(F)(F)F)cc2)C(=O)NC(C(=O)O)Cc2ccc(cc2)N1.
What is the InChIKey of 3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The InChIKey is NAYNZBUBFHLMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42F3N5O7S/c46-45(47,48)32-16-10-28(11-17-32)24-36-42(57)53-38(44(59)60)25-29-12-18-33(19-13-29)49-39(54)20-21-40(55)50-37(26-34-7-4-22-61-34)43(58)52-35(41(56)51-36)23-27-8-14-31(15-9-27)30-5-2-1-3-6-30/h1-19,22,35-38H,20-21,23-26H2,(H,49,54)(H,50,55)(H,51,56)(H,52,58)(H,53,57)(H,59,60).
What are the key properties of 3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 853.92 g/mol, XLogP of 5.46, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-14-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 75097261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).