10,26,42-trithia-4,20,36-triazahexadecacyclo[39.7.0.02,35.03,18.04,8.05,47.09,17.011,16.015,21.019,34.020,24.025,33.027,32.031,37.036,40.043,48]octatetraconta-1(48),2,5(47),6,8,11,13,15(21),16,18,22,24,27,29,31(37),32,34,38,40,43,45-henicosaene

C42H15N3S3 — CID 58130583

About 10,26,42-trithia-4,20,36-triazahexadecacyclo[39.7.0.02,35.03,18.04,8.05,47.09,17.011,16.015,21.019,34.020,24.025,33.027,32.031,37.036,40.043,48]octatetraconta-1(48),2,5(47),6,8,11,13,15(21),16,18,22,24,27,29,31(37),32,34,38,40,43,45-henicosaene

10,26,42-trithia-4,20,36-triazahexadecacyclo[39.7.0.02,35.03,18.04,8.05,47.09,17.011,16.015,21.019,34.020,24.025,33.027,32.031,37.036,40.043,48]octatetraconta-1(48),2,5(47),6,8,11,13,15(21),16,18,22,24,27,29,31(37),32,34,38,40,43,45-henicosaene (PubChem CID 58130583) has the molecular formula C42H15N3S3 and a molecular weight of 657.80 g/mol. Its IUPAC name is 10,26,42-trithia-4,20,36-triazahexadecacyclo[39.7.0.02,35.03,18.04,8.05,47.09,17.011,16.015,21.019,34.020,24.025,33.027,32.031,37.036,40.043,48]octatetraconta-1(48),2,5(47),6,8,11,13,15(21),16,18,22,24,27,29,31(37),32,34,38,40,43,45-henicosaene.

Molecular Properties

• Compound Name: 10,26,42-trithia-4,20,36-triazahexadecacyclo[39.7.0.02,35.03,18.04,8.05,47.09,17.011,16.015,21.019,34.020,24.025,33.027,32.031,37.036,40.043,48]octatetraconta-1(48),2,5(47),6,8,11,13,15(21),16,18,22,24,27,29,31(37),32,34,38,40,43,45-henicosaene
• PubChem CID: 58130583
• Molecular Formula: C42H15N3S3
• Molecular Weight: 657.80 g/mol
• Exact Mass: 657.04
• IUPAC Name: 10,26,42-trithia-4,20,36-triazahexadecacyclo[39.7.0.02,35.03,18.04,8.05,47.09,17.011,16.015,21.019,34.020,24.025,33.027,32.031,37.036,40.043,48]octatetraconta-1(48),2,5(47),6,8,11,13,15(21),16,18,22,24,27,29,31(37),32,34,38,40,43,45-henicosaene
• SMILES: c1cc2sc3c4c2c(c1)c1ccc2c5sc6cccc7c6c5c5c(c4c4c6c8c(sc9cccc(c98)c8ccc3n84)c3ccc7n3c56)n12
• InChI: InChI=1S/C42H15N3S3/c1-4-16-19-10-13-23-41-32-29-18(6-3-8-26(29)47-41)21-12-15-24-42-33-30-17(5-2-9-27(30)48-42)20-11-14-22-40-31(28(16)25(7-1)46-40)34-37(43(19)23)35(32)39(45(21)24)36(33)38(34)44(20)22/h1-15H
• InChIKey: MUAIBFOCJXBWQE-UHFFFAOYSA-N
• XLogP: 13.09
• TPSA: 13.23 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.80
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,26,42-trithia-4,20,36-triazahexadecacyclo[39.7.0.02,35.03,18.04,8.05,47.09,17.011,16.015,21.019,34.020,24.025,33.027,32.031,37.036,40.043,48]octatetraconta-1(48),2,5(47),6,8,11,13,15(21),16,18,22,24,27,29,31(37),32,34,38,40,43,45-henicosaene?

The IUPAC name of 10,26,42-trithia-4,20,36-triazahexadecacyclo[39.7.0.02,35.03,18.04,8.05,47.09,17.011,16.015,21.019,34.020,24.025,33.027,32.031,37.036,40.043,48]octatetraconta-1(48),2,5(47),6,8,11,13,15(21),16,18,22,24,27,29,31(37),32,34,38,40,43,45-henicosaene (CID 58130583) is 10,26,42-trithia-4,20,36-triazahexadecacyclo[39.7.0.02,35.03,18.04,8.05,47.09,17.011,16.015,21.019,34.020,24.025,33.027,32.031,37.036,40.043,48]octatetraconta-1(48),2,5(47),6,8,11,13,15(21),16,18,22,24,27,29,31(37),32,34,38,40,43,45-henicosaene.

What is the SMILES notation for 10,26,42-trithia-4,20,36-triazahexadecacyclo[39.7.0.02,35.03,18.04,8.05,47.09,17.011,16.015,21.019,34.020,24.025,33.027,32.031,37.036,40.043,48]octatetraconta-1(48),2,5(47),6,8,11,13,15(21),16,18,22,24,27,29,31(37),32,34,38,40,43,45-henicosaene?

The canonical SMILES for 10,26,42-trithia-4,20,36-triazahexadecacyclo[39.7.0.02,35.03,18.04,8.05,47.09,17.011,16.015,21.019,34.020,24.025,33.027,32.031,37.036,40.043,48]octatetraconta-1(48),2,5(47),6,8,11,13,15(21),16,18,22,24,27,29,31(37),32,34,38,40,43,45-henicosaene is c1cc2sc3c4c2c(c1)c1ccc2c5sc6cccc7c6c5c5c(c4c4c6c8c(sc9cccc(c98)c8ccc3n84)c3ccc7n3c56)n12.

What is the InChIKey of 10,26,42-trithia-4,20,36-triazahexadecacyclo[39.7.0.02,35.03,18.04,8.05,47.09,17.011,16.015,21.019,34.020,24.025,33.027,32.031,37.036,40.043,48]octatetraconta-1(48),2,5(47),6,8,11,13,15(21),16,18,22,24,27,29,31(37),32,34,38,40,43,45-henicosaene?

The InChIKey is MUAIBFOCJXBWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H15N3S3/c1-4-16-19-10-13-23-41-32-29-18(6-3-8-26(29)47-41)21-12-15-24-42-33-30-17(5-2-9-27(30)48-42)20-11-14-22-40-31(28(16)25(7-1)46-40)34-37(43(19)23)35(32)39(45(21)24)36(33)38(34)44(20)22/h1-15H.

What are the key properties of 10,26,42-trithia-4,20,36-triazahexadecacyclo[39.7.0.02,35.03,18.04,8.05,47.09,17.011,16.015,21.019,34.020,24.025,33.027,32.031,37.036,40.043,48]octatetraconta-1(48),2,5(47),6,8,11,13,15(21),16,18,22,24,27,29,31(37),32,34,38,40,43,45-henicosaene?

10,26,42-trithia-4,20,36-triazahexadecacyclo[39.7.0.02,35.03,18.04,8.05,47.09,17.011,16.015,21.019,34.020,24.025,33.027,32.031,37.036,40.043,48]octatetraconta-1(48),2,5(47),6,8,11,13,15(21),16,18,22,24,27,29,31(37),32,34,38,40,43,45-henicosaene has a molecular weight of 657.80 g/mol, XLogP of 13.09, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10,26,42-trithia-4,20,36-triazahexadecacyclo[39.7.0.02,35.03,18.04,8.05,47.09,17.011,16.015,21.019,34.020,24.025,33.027,32.031,37.036,40.043,48]octatetraconta-1(48),2,5(47),6,8,11,13,15(21),16,18,22,24,27,29,31(37),32,34,38,40,43,45-henicosaene is sourced from PubChem (CID 58130583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).