10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C41H26N4S — CID 118362768

About 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene

10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 118362768) has the molecular formula C41H26N4S and a molecular weight of 606.75 g/mol. Its IUPAC name is 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 118362768
• Molecular Formula: C41H26N4S
• Molecular Weight: 606.75 g/mol
• Exact Mass: 606.19
• IUPAC Name: 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: C1=Cc2cc3c(cc2Sc2ccccc21)c1ccccc1n3-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C41H26N4S/c1-3-13-28(14-4-1)39-42-40(29-15-5-2-6-16-29)44-41(43-39)31-17-11-18-32(24-31)45-35-20-9-8-19-33(35)34-26-38-30(25-36(34)45)23-22-27-12-7-10-21-37(27)46-38/h1-26H
• InChIKey: DVBLUGWLXJDJNG-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 118362768) is 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene is C1=Cc2cc3c(cc2Sc2ccccc21)c1ccccc1n3-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

What is the InChIKey of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is DVBLUGWLXJDJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N4S/c1-3-13-28(14-4-1)39-42-40(29-15-5-2-6-16-29)44-41(43-39)31-17-11-18-32(24-31)45-35-20-9-8-19-33(35)34-26-38-30(25-36(34)45)23-22-27-12-7-10-21-37(27)46-38/h1-26H.

What are the key properties of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 606.75 g/mol, XLogP of 10.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 118362768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).