2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4,6-diphenyl-1,3,5-triazine

C39H23N3O — CID 164721487

About 2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4,6-diphenyl-1,3,5-triazine

2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 164721487) has the molecular formula C39H23N3O and a molecular weight of 549.63 g/mol. Its IUPAC name is 2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 164721487
• Molecular Formula: C39H23N3O
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.18
• IUPAC Name: 2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(ccc5ccc6c(ccc7oc8ccccc8c76)c54)c3)n2)cc1
• InChI: InChI=1S/C39H23N3O/c1-3-9-25(10-4-1)37-40-38(26-11-5-2-6-12-26)42-39(41-37)28-18-19-29-27(23-28)16-15-24-17-20-31-30(35(24)29)21-22-34-36(31)32-13-7-8-14-33(32)43-34/h1-23H
• InChIKey: VUSUMXPHAXTPIP-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	10.23
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-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4,6-diphenyl-1,3,5-triazine (CID 164721487) is 2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(ccc5ccc6c(ccc7oc8ccccc8c76)c54)c3)n2)cc1.

What is the InChIKey of 2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4,6-diphenyl-1,3,5-triazine?

The InChIKey is VUSUMXPHAXTPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3O/c1-3-9-25(10-4-1)37-40-38(26-11-5-2-6-12-26)42-39(41-37)28-18-19-29-27(23-28)16-15-24-17-20-31-30(35(24)29)21-22-34-36(31)32-13-7-8-14-33(32)43-34/h1-23H.

What are the key properties of 2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4,6-diphenyl-1,3,5-triazine?

2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 549.63 g/mol, XLogP of 10.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 164721487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).