(2R,6R,7R,9R,13R,14S)-4,11-diphenyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

C30H22N4O4S2 — CID 124754344

About (2R,6R,7R,9R,13R,14S)-4,11-diphenyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

(2R,6R,7R,9R,13R,14S)-4,11-diphenyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (PubChem CID 124754344) has the molecular formula C30H22N4O4S2 and a molecular weight of 566.66 g/mol. Its IUPAC name is (2R,6R,7R,9R,13R,14S)-4,11-diphenyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.

Molecular Properties

• Compound Name: (2R,6R,7R,9R,13R,14S)-4,11-diphenyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
• PubChem CID: 124754344
• Molecular Formula: C30H22N4O4S2
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.11
• IUPAC Name: (2R,6R,7R,9R,13R,14S)-4,11-diphenyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
• SMILES: O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)N1[C@H](c3cccs3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3N1[C@H]2c1cccs1
• InChI: InChI=1S/C30H22N4O4S2/c35-27-21-23(19-13-7-15-39-19)34-26-22(28(36)32(30(26)38)18-11-5-2-6-12-18)24(20-14-8-16-40-20)33(34)25(21)29(37)31(27)17-9-3-1-4-10-17/h1-16,21-26H/t21-,22-,23-,24+,25+,26+/m0/s1
• InChIKey: NTGNSAKLDDFUOA-LZNKSJHBSA-N
• XLogP: 4.25
• TPSA: 81.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,6R,7R,9R,13R,14S)-4,11-diphenyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?

The IUPAC name of (2R,6R,7R,9R,13R,14S)-4,11-diphenyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (CID 124754344) is (2R,6R,7R,9R,13R,14S)-4,11-diphenyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.

What is the SMILES notation for (2R,6R,7R,9R,13R,14S)-4,11-diphenyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?

The canonical SMILES for (2R,6R,7R,9R,13R,14S)-4,11-diphenyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)N1[C@H](c3cccs3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3N1[C@H]2c1cccs1.

What is the InChIKey of (2R,6R,7R,9R,13R,14S)-4,11-diphenyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?

The InChIKey is NTGNSAKLDDFUOA-LZNKSJHBSA-N. The full InChI is InChI=1S/C30H22N4O4S2/c35-27-21-23(19-13-7-15-39-19)34-26-22(28(36)32(30(26)38)18-11-5-2-6-12-18)24(20-14-8-16-40-20)33(34)25(21)29(37)31(27)17-9-3-1-4-10-17/h1-16,21-26H/t21-,22-,23-,24+,25+,26+/m0/s1.

What are the key properties of (2R,6R,7R,9R,13R,14S)-4,11-diphenyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?

(2R,6R,7R,9R,13R,14S)-4,11-diphenyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone has a molecular weight of 566.66 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6R,7R,9R,13R,14S)-4,11-diphenyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is sourced from PubChem (CID 124754344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).