10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one

C40H24N4O2 — CID 118248291

About 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one

10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one (PubChem CID 118248291) has the molecular formula C40H24N4O2 and a molecular weight of 592.66 g/mol. Its IUPAC name is 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one.

Molecular Properties

• Compound Name: 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one
• PubChem CID: 118248291
• Molecular Formula: C40H24N4O2
• Molecular Weight: 592.66 g/mol
• Exact Mass: 592.19
• IUPAC Name: 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one
• SMILES: O=c1oc2ccccc2c2cc3c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3cc12
• InChI: InChI=1S/C40H24N4O2/c45-40-33-24-35-32(23-31(33)30-19-8-10-21-36(30)46-40)29-18-7-9-20-34(29)44(35)28-17-11-16-27(22-28)39-42-37(25-12-3-1-4-13-25)41-38(43-39)26-14-5-2-6-15-26/h1-24H
• InChIKey: ZJANJFRNLCTGGI-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 73.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.66
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one?

The IUPAC name of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one (CID 118248291) is 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one.

What is the SMILES notation for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one?

The canonical SMILES for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one is O=c1oc2ccccc2c2cc3c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3cc12.

What is the InChIKey of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one?

The InChIKey is ZJANJFRNLCTGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4O2/c45-40-33-24-35-32(23-31(33)30-19-8-10-21-36(30)46-40)29-18-7-9-20-34(29)44(35)28-17-11-16-27(22-28)39-42-37(25-12-3-1-4-13-25)41-38(43-39)26-14-5-2-6-15-26/h1-24H.

What are the key properties of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one?

10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one has a molecular weight of 592.66 g/mol, XLogP of 9.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-one is sourced from PubChem (CID 118248291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).