6,7-diphenyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione

C36H19N3O3S — CID 71113967

IUPAC6,7-diphenyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
SMILESO=C1c2ccc3c(=O)n4c5cc(-c6ccccc6)c(-c6ccccc6)cc5nc4c4ccc(c2c34)C(=O)N1c1cccs1
InChIInChI=1S/C36H19N3O3S/c40-34-23-15-16-25-32-24(35(41)39(36(25)42)30-12-7-17-43-30)14-13-22(31(23)32)33-37-28-18-26(20-8-3-1-4-9-20)27(19-29(28)38(33)34)21-10-5-2-6-11-21/h1-19H
InChIKeyACDRXPQZVZCXLD-UHFFFAOYSA-N
MW573.63 g/mol
LogP7.79
Rot. Bonds3

About 6,7-diphenyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione

6,7-diphenyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione (PubChem CID 71113967) has the molecular formula C36H19N3O3S and a molecular weight of 573.63 g/mol. Its IUPAC name is 6,7-diphenyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione.

Molecular Properties

Compound Name6,7-diphenyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
PubChem CID71113967
Molecular FormulaC36H19N3O3S
Molecular Weight573.63 g/mol
Exact Mass573.11
IUPAC Name6,7-diphenyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
SMILESO=C1c2ccc3c(=O)n4c5cc(-c6ccccc6)c(-c6ccccc6)cc5nc4c4ccc(c2c34)C(=O)N1c1cccs1
InChIInChI=1S/C36H19N3O3S/c40-34-23-15-16-25-32-24(35(41)39(36(25)42)30-12-7-17-43-30)14-13-22(31(23)32)33-37-28-18-26(20-8-3-1-4-9-20)27(19-29(28)38(33)34)21-10-5-2-6-11-21/h1-19H
InChIKeyACDRXPQZVZCXLD-UHFFFAOYSA-N
XLogP7.79
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.63
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,7-diphenyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,7-diphenyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
The IUPAC name of 6,7-diphenyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione (CID 71113967) is 6,7-diphenyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione.
What is the SMILES notation for 6,7-diphenyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
The canonical SMILES for 6,7-diphenyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione is O=C1c2ccc3c(=O)n4c5cc(-c6ccccc6)c(-c6ccccc6)cc5nc4c4ccc(c2c34)C(=O)N1c1cccs1.
What is the InChIKey of 6,7-diphenyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
The InChIKey is ACDRXPQZVZCXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N3O3S/c40-34-23-15-16-25-32-24(35(41)39(36(25)42)30-12-7-17-43-30)14-13-22(31(23)32)33-37-28-18-26(20-8-3-1-4-9-20)27(19-29(28)38(33)34)21-10-5-2-6-11-21/h1-19H.
What are the key properties of 6,7-diphenyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
6,7-diphenyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione has a molecular weight of 573.63 g/mol, XLogP of 7.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diphenyl-17-thiophen-2-yl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione is sourced from PubChem (CID 71113967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).