3-triphenylen-2-yl-22-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16,18,20,23-decaen-15-one

C38H21N3OS — CID 168742092

About 3-triphenylen-2-yl-22-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16,18,20,23-decaen-15-one

3-triphenylen-2-yl-22-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16,18,20,23-decaen-15-one (PubChem CID 168742092) has the molecular formula C38H21N3OS and a molecular weight of 567.67 g/mol. Its IUPAC name is 3-triphenylen-2-yl-22-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16,18,20,23-decaen-15-one.

Molecular Properties

• Compound Name: 3-triphenylen-2-yl-22-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16,18,20,23-decaen-15-one
• PubChem CID: 168742092
• Molecular Formula: C38H21N3OS
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.14
• IUPAC Name: 3-triphenylen-2-yl-22-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16,18,20,23-decaen-15-one
• SMILES: O=c1c2ccccc2sc2nc3c4c(ccc3n12)c1ccccc1n4-c1ccc2c3ccccc3c3ccccc3c2c1
• InChI: InChI=1S/C38H21N3OS/c42-37-30-14-6-8-16-34(30)43-38-39-35-33(41(37)38)20-19-29-28-13-5-7-15-32(28)40(36(29)35)22-17-18-27-25-11-2-1-9-23(25)24-10-3-4-12-26(24)31(27)21-22/h1-21H
• InChIKey: IEGPBWPMEXVWCX-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 39.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-triphenylen-2-yl-22-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16,18,20,23-decaen-15-one?

The IUPAC name of 3-triphenylen-2-yl-22-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16,18,20,23-decaen-15-one (CID 168742092) is 3-triphenylen-2-yl-22-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16,18,20,23-decaen-15-one.

What is the SMILES notation for 3-triphenylen-2-yl-22-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16,18,20,23-decaen-15-one?

The canonical SMILES for 3-triphenylen-2-yl-22-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16,18,20,23-decaen-15-one is O=c1c2ccccc2sc2nc3c4c(ccc3n12)c1ccccc1n4-c1ccc2c3ccccc3c3ccccc3c2c1.

What is the InChIKey of 3-triphenylen-2-yl-22-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16,18,20,23-decaen-15-one?

The InChIKey is IEGPBWPMEXVWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N3OS/c42-37-30-14-6-8-16-34(30)43-38-39-35-33(41(37)38)20-19-29-28-13-5-7-15-32(28)40(36(29)35)22-17-18-27-25-11-2-1-9-23(25)24-10-3-4-12-26(24)31(27)21-22/h1-21H.

What are the key properties of 3-triphenylen-2-yl-22-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16,18,20,23-decaen-15-one?

3-triphenylen-2-yl-22-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16,18,20,23-decaen-15-one has a molecular weight of 567.67 g/mol, XLogP of 9.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-triphenylen-2-yl-22-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16,18,20,23-decaen-15-one is sourced from PubChem (CID 168742092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).