2-(3-methylphenyl)-4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-(4-phenylphenyl)-1,3,5-triazine

C42H27N3O — CID 177112783

About 2-(3-methylphenyl)-4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-(4-phenylphenyl)-1,3,5-triazine

2-(3-methylphenyl)-4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 177112783) has the molecular formula C42H27N3O and a molecular weight of 589.70 g/mol. Its IUPAC name is 2-(3-methylphenyl)-4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3-methylphenyl)-4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 177112783
• Molecular Formula: C42H27N3O
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.22
• IUPAC Name: 2-(3-methylphenyl)-4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: Cc1cccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cccc4c3ccc3cc5c(cc34)oc3ccccc35)n2)c1
• InChI: InChI=1S/C42H27N3O/c1-26-9-7-12-31(23-26)41-43-40(29-19-17-28(18-20-29)27-10-3-2-4-11-27)44-42(45-41)35-15-8-14-32-33(35)22-21-30-24-37-34-13-5-6-16-38(34)46-39(37)25-36(30)32/h2-25H,1H3
• InChIKey: IULZBMPYSOQPKO-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	11.05
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-methylphenyl)-4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(3-methylphenyl)-4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 177112783) is 2-(3-methylphenyl)-4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(3-methylphenyl)-4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(3-methylphenyl)-4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-(4-phenylphenyl)-1,3,5-triazine is Cc1cccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cccc4c3ccc3cc5c(cc34)oc3ccccc35)n2)c1.

What is the InChIKey of 2-(3-methylphenyl)-4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is IULZBMPYSOQPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3O/c1-26-9-7-12-31(23-26)41-43-40(29-19-17-28(18-20-29)27-10-3-2-4-11-27)44-42(45-41)35-15-8-14-32-33(35)22-21-30-24-37-34-13-5-6-16-38(34)46-39(37)25-36(30)32/h2-25H,1H3.

What are the key properties of 2-(3-methylphenyl)-4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-(4-phenylphenyl)-1,3,5-triazine?

2-(3-methylphenyl)-4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 589.70 g/mol, XLogP of 11.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methylphenyl)-4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 177112783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).