2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine

C47H27N3O — CID 164721400

About 2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine

2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine (PubChem CID 164721400) has the molecular formula C47H27N3O and a molecular weight of 649.75 g/mol. Its IUPAC name is 2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 164721400
• Molecular Formula: C47H27N3O
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.22
• IUPAC Name: 2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc4c(ccc5ccccc54)c3)nc(-c3ccc4c(ccc5c6oc7ccccc7c6c6ccccc6c45)c3)n2)cc1
• InChI: InChI=1S/C47H27N3O/c1-2-11-29(12-3-1)45-48-46(32-21-23-35-30(26-32)19-18-28-10-4-5-13-34(28)35)50-47(49-45)33-22-24-36-31(27-33)20-25-40-42(36)37-14-6-7-15-38(37)43-39-16-8-9-17-41(39)51-44(40)43/h1-27H
• InChIKey: OJQXUNZIRCPSCY-UHFFFAOYSA-N
• XLogP: 12.54
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	12.54
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-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine (CID 164721400) is 2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4c(ccc5ccccc54)c3)nc(-c3ccc4c(ccc5c6oc7ccccc7c6c6ccccc6c45)c3)n2)cc1.

What is the InChIKey of 2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?

The InChIKey is OJQXUNZIRCPSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N3O/c1-2-11-29(12-3-1)45-48-46(32-21-23-35-30(26-32)19-18-28-10-4-5-13-34(28)35)50-47(49-45)33-22-24-36-31(27-33)20-25-40-42(36)37-14-6-7-15-38(37)43-39-16-8-9-17-41(39)51-44(40)43/h1-27H.

What are the key properties of 2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?

2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine has a molecular weight of 649.75 g/mol, XLogP of 12.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 164721400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).