13-(2-dibenzofuran-2-yl-9,9-dimethylindeno[1,2-b]pyrazin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene

C53H33N3O — CID 162472954

About 13-(2-dibenzofuran-2-yl-9,9-dimethylindeno[1,2-b]pyrazin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene

13-(2-dibenzofuran-2-yl-9,9-dimethylindeno[1,2-b]pyrazin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene (PubChem CID 162472954) has the molecular formula C53H33N3O and a molecular weight of 727.87 g/mol. Its IUPAC name is 13-(2-dibenzofuran-2-yl-9,9-dimethylindeno[1,2-b]pyrazin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 13-(2-dibenzofuran-2-yl-9,9-dimethylindeno[1,2-b]pyrazin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene
• PubChem CID: 162472954
• Molecular Formula: C53H33N3O
• Molecular Weight: 727.87 g/mol
• Exact Mass: 727.26
• IUPAC Name: 13-(2-dibenzofuran-2-yl-9,9-dimethylindeno[1,2-b]pyrazin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene
• SMILES: CC1(C)c2ccccc2-c2nc(-n3c4cc5ccccc5cc4c4c5c6ccccc6c6ccccc6c5ccc43)c(-c3ccc4oc5ccccc5c4c3)nc21
• InChI: InChI=1S/C53H33N3O/c1-53(2)42-21-11-9-20-39(42)50-51(53)54-49(32-23-26-46-40(28-32)36-18-10-12-22-45(36)57-46)52(55-50)56-43-25-24-38-35-17-6-5-15-33(35)34-16-7-8-19-37(34)47(38)48(43)41-27-30-13-3-4-14-31(30)29-44(41)56/h3-29H,1-2H3
• InChIKey: YOFATEITAUASAI-UHFFFAOYSA-N
• XLogP: 14.06
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.87
LogP ≤ 5	14.06
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 13-(2-dibenzofuran-2-yl-9,9-dimethylindeno[1,2-b]pyrazin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene?

The IUPAC name of 13-(2-dibenzofuran-2-yl-9,9-dimethylindeno[1,2-b]pyrazin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene (CID 162472954) is 13-(2-dibenzofuran-2-yl-9,9-dimethylindeno[1,2-b]pyrazin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene.

What is the SMILES notation for 13-(2-dibenzofuran-2-yl-9,9-dimethylindeno[1,2-b]pyrazin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene?

The canonical SMILES for 13-(2-dibenzofuran-2-yl-9,9-dimethylindeno[1,2-b]pyrazin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene is CC1(C)c2ccccc2-c2nc(-n3c4cc5ccccc5cc4c4c5c6ccccc6c6ccccc6c5ccc43)c(-c3ccc4oc5ccccc5c4c3)nc21.

What is the InChIKey of 13-(2-dibenzofuran-2-yl-9,9-dimethylindeno[1,2-b]pyrazin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene?

The InChIKey is YOFATEITAUASAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3O/c1-53(2)42-21-11-9-20-39(42)50-51(53)54-49(32-23-26-46-40(28-32)36-18-10-12-22-45(36)57-46)52(55-50)56-43-25-24-38-35-17-6-5-15-33(35)34-16-7-8-19-37(34)47(38)48(43)41-27-30-13-3-4-14-31(30)29-44(41)56/h3-29H,1-2H3.

What are the key properties of 13-(2-dibenzofuran-2-yl-9,9-dimethylindeno[1,2-b]pyrazin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene?

13-(2-dibenzofuran-2-yl-9,9-dimethylindeno[1,2-b]pyrazin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene has a molecular weight of 727.87 g/mol, XLogP of 14.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(2-dibenzofuran-2-yl-9,9-dimethylindeno[1,2-b]pyrazin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 162472954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).