4,7,10,13-tetraoxo-9,12-bis[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

C49H46N4O7S — CID 90857703

About 4,7,10,13-tetraoxo-9,12-bis[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

4,7,10,13-tetraoxo-9,12-bis[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 90857703) has the molecular formula C49H46N4O7S and a molecular weight of 835.00 g/mol. Its IUPAC name is 4,7,10,13-tetraoxo-9,12-bis[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

Molecular Properties

• Compound Name: 4,7,10,13-tetraoxo-9,12-bis[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• PubChem CID: 90857703
• Molecular Formula: C49H46N4O7S
• Molecular Weight: 835.00 g/mol
• Exact Mass: 834.31
• IUPAC Name: 4,7,10,13-tetraoxo-9,12-bis[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• SMILES: CC(c1cccs1)C1NC(=O)COc2ccc(cc2)CC(C(=O)O)NC(=O)C(Cc2ccc(-c3ccccc3)cc2)NC(=O)C(Cc2ccc(-c3ccccc3)cc2)NC1=O
• InChI: InChI=1S/C49H46N4O7S/c1-31(43-13-8-26-61-43)45-48(57)51-41(28-33-16-22-38(23-17-33)36-11-6-3-7-12-36)46(55)50-40(27-32-14-20-37(21-15-32)35-9-4-2-5-10-35)47(56)52-42(49(58)59)29-34-18-24-39(25-19-34)60-30-44(54)53-45/h2-26,31,40-42,45H,27-30H2,1H3,(H,50,55)(H,51,57)(H,52,56)(H,53,54)(H,58,59)
• InChIKey: HKYGDFSSVKLHIU-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 162.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.00
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,7,10,13-tetraoxo-9,12-bis[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The IUPAC name of 4,7,10,13-tetraoxo-9,12-bis[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 90857703) is 4,7,10,13-tetraoxo-9,12-bis[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

What is the SMILES notation for 4,7,10,13-tetraoxo-9,12-bis[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The canonical SMILES for 4,7,10,13-tetraoxo-9,12-bis[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is CC(c1cccs1)C1NC(=O)COc2ccc(cc2)CC(C(=O)O)NC(=O)C(Cc2ccc(-c3ccccc3)cc2)NC(=O)C(Cc2ccc(-c3ccccc3)cc2)NC1=O.

What is the InChIKey of 4,7,10,13-tetraoxo-9,12-bis[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The InChIKey is HKYGDFSSVKLHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46N4O7S/c1-31(43-13-8-26-61-43)45-48(57)51-41(28-33-16-22-38(23-17-33)36-11-6-3-7-12-36)46(55)50-40(27-32-14-20-37(21-15-32)35-9-4-2-5-10-35)47(56)52-42(49(58)59)29-34-18-24-39(25-19-34)60-30-44(54)53-45/h2-26,31,40-42,45H,27-30H2,1H3,(H,50,55)(H,51,57)(H,52,56)(H,53,54)(H,58,59).

What are the key properties of 4,7,10,13-tetraoxo-9,12-bis[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

4,7,10,13-tetraoxo-9,12-bis[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid has a molecular weight of 835.00 g/mol, XLogP of 6.33, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7,10,13-tetraoxo-9,12-bis[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is sourced from PubChem (CID 90857703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).