19-thia-10-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene

C26H15NS — CID 140956664

About 19-thia-10-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene

19-thia-10-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene (PubChem CID 140956664) has the molecular formula C26H15NS and a molecular weight of 373.48 g/mol. Its IUPAC name is 19-thia-10-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene.

Molecular Properties

• Compound Name: 19-thia-10-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene
• PubChem CID: 140956664
• Molecular Formula: C26H15NS
• Molecular Weight: 373.48 g/mol
• Exact Mass: 373.09
• IUPAC Name: 19-thia-10-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene
• SMILES: c1ccc2c(c1)cn1c3ccccc3c3c(ccc4c5ccccc5sc43)c21
• InChI: InChI=1S/C26H15NS/c1-2-8-17-16(7-1)15-27-22-11-5-3-10-20(22)24-21(25(17)27)14-13-19-18-9-4-6-12-23(18)28-26(19)24/h1-15H
• InChIKey: XZIUKDDJNBQYIW-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 4.41 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.48
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-thia-10-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene?

The IUPAC name of 19-thia-10-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene (CID 140956664) is 19-thia-10-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene.

What is the SMILES notation for 19-thia-10-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene?

The canonical SMILES for 19-thia-10-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene is c1ccc2c(c1)cn1c3ccccc3c3c(ccc4c5ccccc5sc43)c21.

What is the InChIKey of 19-thia-10-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene?

The InChIKey is XZIUKDDJNBQYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15NS/c1-2-8-17-16(7-1)15-27-22-11-5-3-10-20(22)24-21(25(17)27)14-13-19-18-9-4-6-12-23(18)28-26(19)24/h1-15H.

What are the key properties of 19-thia-10-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene?

19-thia-10-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene has a molecular weight of 373.48 g/mol, XLogP of 7.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19-thia-10-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene is sourced from PubChem (CID 140956664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).