6,23,40-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.07,12.019,35.021,33.022,30.024,29.038,50.039,47.041,46]henpentaconta-1,4(16),5(13),7,9,11,14,18,21(33),22(30),24,26,28,31,35,38(50),39(47),41,43,45,48-henicosaene-17,34,51-trione

C45H21N3O3S3 — CID 142384503

About 6,23,40-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.07,12.019,35.021,33.022,30.024,29.038,50.039,47.041,46]henpentaconta-1,4(16),5(13),7,9,11,14,18,21(33),22(30),24,26,28,31,35,38(50),39(47),41,43,45,48-henicosaene-17,34,51-trione

6,23,40-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.07,12.019,35.021,33.022,30.024,29.038,50.039,47.041,46]henpentaconta-1,4(16),5(13),7,9,11,14,18,21(33),22(30),24,26,28,31,35,38(50),39(47),41,43,45,48-henicosaene-17,34,51-trione (PubChem CID 142384503) has the molecular formula C45H21N3O3S3 and a molecular weight of 747.88 g/mol. Its IUPAC name is 6,23,40-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.07,12.019,35.021,33.022,30.024,29.038,50.039,47.041,46]henpentaconta-1,4(16),5(13),7,9,11,14,18,21(33),22(30),24,26,28,31,35,38(50),39(47),41,43,45,48-henicosaene-17,34,51-trione.

Molecular Properties

• Compound Name: 6,23,40-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.07,12.019,35.021,33.022,30.024,29.038,50.039,47.041,46]henpentaconta-1,4(16),5(13),7,9,11,14,18,21(33),22(30),24,26,28,31,35,38(50),39(47),41,43,45,48-henicosaene-17,34,51-trione
• PubChem CID: 142384503
• Molecular Formula: C45H21N3O3S3
• Molecular Weight: 747.88 g/mol
• Exact Mass: 747.07
• IUPAC Name: 6,23,40-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.07,12.019,35.021,33.022,30.024,29.038,50.039,47.041,46]henpentaconta-1,4(16),5(13),7,9,11,14,18,21(33),22(30),24,26,28,31,35,38(50),39(47),41,43,45,48-henicosaene-17,34,51-trione
• SMILES: O=c1c2ccc3c4ccccc4sc3c2[nH]c2c1c1[nH]c3c(ccc4c5ccccc5sc43)c(=O)c1c1[nH]c3c(ccc4c5ccccc5sc43)c(=O)c21
• InChI: InChI=1S/C45H21N3O3S3/c49-40-25-16-13-22-19-7-1-4-10-28(19)52-43(22)34(25)46-37-31(40)38-33(42(51)27-18-15-24-21-9-3-6-12-30(21)54-45(24)36(27)47-38)39-32(37)41(50)26-17-14-23-20-8-2-5-11-29(20)53-44(23)35(26)48-39/h1-18H,(H,46,49)(H,47,51)(H,48,50)
• InChIKey: AKQZSBIPVQVBFC-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 98.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.88
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,23,40-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.07,12.019,35.021,33.022,30.024,29.038,50.039,47.041,46]henpentaconta-1,4(16),5(13),7,9,11,14,18,21(33),22(30),24,26,28,31,35,38(50),39(47),41,43,45,48-henicosaene-17,34,51-trione?

The IUPAC name of 6,23,40-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.07,12.019,35.021,33.022,30.024,29.038,50.039,47.041,46]henpentaconta-1,4(16),5(13),7,9,11,14,18,21(33),22(30),24,26,28,31,35,38(50),39(47),41,43,45,48-henicosaene-17,34,51-trione (CID 142384503) is 6,23,40-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.07,12.019,35.021,33.022,30.024,29.038,50.039,47.041,46]henpentaconta-1,4(16),5(13),7,9,11,14,18,21(33),22(30),24,26,28,31,35,38(50),39(47),41,43,45,48-henicosaene-17,34,51-trione.

What is the SMILES notation for 6,23,40-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.07,12.019,35.021,33.022,30.024,29.038,50.039,47.041,46]henpentaconta-1,4(16),5(13),7,9,11,14,18,21(33),22(30),24,26,28,31,35,38(50),39(47),41,43,45,48-henicosaene-17,34,51-trione?

The canonical SMILES for 6,23,40-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.07,12.019,35.021,33.022,30.024,29.038,50.039,47.041,46]henpentaconta-1,4(16),5(13),7,9,11,14,18,21(33),22(30),24,26,28,31,35,38(50),39(47),41,43,45,48-henicosaene-17,34,51-trione is O=c1c2ccc3c4ccccc4sc3c2[nH]c2c1c1[nH]c3c(ccc4c5ccccc5sc43)c(=O)c1c1[nH]c3c(ccc4c5ccccc5sc43)c(=O)c21.

What is the InChIKey of 6,23,40-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.07,12.019,35.021,33.022,30.024,29.038,50.039,47.041,46]henpentaconta-1,4(16),5(13),7,9,11,14,18,21(33),22(30),24,26,28,31,35,38(50),39(47),41,43,45,48-henicosaene-17,34,51-trione?

The InChIKey is AKQZSBIPVQVBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H21N3O3S3/c49-40-25-16-13-22-19-7-1-4-10-28(19)52-43(22)34(25)46-37-31(40)38-33(42(51)27-18-15-24-21-9-3-6-12-30(21)54-45(24)36(27)47-38)39-32(37)41(50)26-17-14-23-20-8-2-5-11-29(20)53-44(23)35(26)48-39/h1-18H,(H,46,49)(H,47,51)(H,48,50).

What are the key properties of 6,23,40-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.07,12.019,35.021,33.022,30.024,29.038,50.039,47.041,46]henpentaconta-1,4(16),5(13),7,9,11,14,18,21(33),22(30),24,26,28,31,35,38(50),39(47),41,43,45,48-henicosaene-17,34,51-trione?

6,23,40-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.07,12.019,35.021,33.022,30.024,29.038,50.039,47.041,46]henpentaconta-1,4(16),5(13),7,9,11,14,18,21(33),22(30),24,26,28,31,35,38(50),39(47),41,43,45,48-henicosaene-17,34,51-trione has a molecular weight of 747.88 g/mol, XLogP of 11.77, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,23,40-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.07,12.019,35.021,33.022,30.024,29.038,50.039,47.041,46]henpentaconta-1,4(16),5(13),7,9,11,14,18,21(33),22(30),24,26,28,31,35,38(50),39(47),41,43,45,48-henicosaene-17,34,51-trione is sourced from PubChem (CID 142384503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).