2-[3-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C41H25N3O — CID 166848511

About 2-[3-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 166848511) has the molecular formula C41H25N3O and a molecular weight of 575.67 g/mol. Its IUPAC name is 2-[3-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 166848511
• Molecular Formula: C41H25N3O
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.20
• IUPAC Name: 2-[3-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5oc6cc7ccc8ccccc8c7cc6c45)c3)n2)cc1
• InChI: InChI=1S/C41H25N3O/c1-3-12-27(13-4-1)39-42-40(28-14-5-2-6-15-28)44-41(43-39)31-17-9-16-29(23-31)33-19-10-20-36-38(33)35-25-34-30(24-37(35)45-36)22-21-26-11-7-8-18-32(26)34/h1-25H
• InChIKey: MUBYSXYTXZGGIA-UHFFFAOYSA-N
• XLogP: 10.75
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	10.75
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-[3-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 166848511) is 2-[3-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5oc6cc7ccc8ccccc8c7cc6c45)c3)n2)cc1.

What is the InChIKey of 2-[3-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is MUBYSXYTXZGGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3O/c1-3-12-27(13-4-1)39-42-40(28-14-5-2-6-15-28)44-41(43-39)31-17-9-16-29(23-31)33-19-10-20-36-38(33)35-25-34-30(24-37(35)45-36)22-21-26-11-7-8-18-32(26)34/h1-25H.

What are the key properties of 2-[3-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[3-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 575.67 g/mol, XLogP of 10.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 166848511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).