2,4-diphenyl-6-[2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-19-yl)phenyl]-1,3,5-triazine

C41H25N3S — CID 170268952

About 2,4-diphenyl-6-[2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-19-yl)phenyl]-1,3,5-triazine

2,4-diphenyl-6-[2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-19-yl)phenyl]-1,3,5-triazine (PubChem CID 170268952) has the molecular formula C41H25N3S and a molecular weight of 591.74 g/mol. Its IUPAC name is 2,4-diphenyl-6-[2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-19-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-19-yl)phenyl]-1,3,5-triazine
• PubChem CID: 170268952
• Molecular Formula: C41H25N3S
• Molecular Weight: 591.74 g/mol
• Exact Mass: 591.18
• IUPAC Name: 2,4-diphenyl-6-[2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-19-yl)phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-c3ccc4ccc5ccc6c7ccccc7sc6c5c4c3)n2)cc1
• InChI: InChI=1S/C41H25N3S/c1-3-11-28(12-4-1)39-42-40(29-13-5-2-6-14-29)44-41(43-39)34-17-8-7-15-31(34)30-22-20-26-19-21-27-23-24-33-32-16-9-10-18-36(32)45-38(33)37(27)35(26)25-30/h1-25H
• InChIKey: MJJMEGJCLRFCID-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.74
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-19-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-[2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-19-yl)phenyl]-1,3,5-triazine (CID 170268952) is 2,4-diphenyl-6-[2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-19-yl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4-diphenyl-6-[2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-19-yl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2,4-diphenyl-6-[2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-19-yl)phenyl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-c3ccc4ccc5ccc6c7ccccc7sc6c5c4c3)n2)cc1.

What is the InChIKey of 2,4-diphenyl-6-[2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-19-yl)phenyl]-1,3,5-triazine?

The InChIKey is MJJMEGJCLRFCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3S/c1-3-11-28(12-4-1)39-42-40(29-13-5-2-6-14-29)44-41(43-39)34-17-8-7-15-31(34)30-22-20-26-19-21-27-23-24-33-32-16-9-10-18-36(32)45-38(33)37(27)35(26)25-30/h1-25H.

What are the key properties of 2,4-diphenyl-6-[2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-19-yl)phenyl]-1,3,5-triazine?

2,4-diphenyl-6-[2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-19-yl)phenyl]-1,3,5-triazine has a molecular weight of 591.74 g/mol, XLogP of 11.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-19-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 170268952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).