9-(2-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

C47H32N4 — CID 166702514

About 9-(2-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

9-(2-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 166702514) has the molecular formula C47H32N4 and a molecular weight of 652.80 g/mol. Its IUPAC name is 9-(2-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 9-(2-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
• PubChem CID: 166702514
• Molecular Formula: C47H32N4
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.26
• IUPAC Name: 9-(2-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
• SMILES: c1ccc(C2=NC(n3c4ccccc4c4c5c6ccccc6ccc5c5ccccc5c43)NC(c3cc4ccccc4c4ccccc34)N2)cc1
• InChI: InChI=1S/C47H32N4/c1-2-15-30(16-3-1)45-48-46(40-28-31-17-5-6-18-32(31)34-20-8-9-21-35(34)40)50-47(49-45)51-41-25-13-12-24-39(41)43-42-33-19-7-4-14-29(33)26-27-37(42)36-22-10-11-23-38(36)44(43)51/h1-28,46-47,50H,(H,48,49)
• InChIKey: GAQCLVIFUIXIFN-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 41.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	2
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 9-(2-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The IUPAC name of 9-(2-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (CID 166702514) is 9-(2-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

What is the SMILES notation for 9-(2-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The canonical SMILES for 9-(2-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is c1ccc(C2=NC(n3c4ccccc4c4c5c6ccccc6ccc5c5ccccc5c43)NC(c3cc4ccccc4c4ccccc34)N2)cc1.

What is the InChIKey of 9-(2-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The InChIKey is GAQCLVIFUIXIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4/c1-2-15-30(16-3-1)45-48-46(40-28-31-17-5-6-18-32(31)34-20-8-9-21-35(34)40)50-47(49-45)51-41-25-13-12-24-39(41)43-42-33-19-7-4-14-29(33)26-27-37(42)36-22-10-11-23-38(36)44(43)51/h1-28,46-47,50H,(H,48,49).

What are the key properties of 9-(2-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

9-(2-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 652.80 g/mol, XLogP of 11.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 166702514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).