9-(4-naphthalen-2-yl-6-phenylpyrimidin-2-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

C44H27N3 — CID 140913825

About 9-(4-naphthalen-2-yl-6-phenylpyrimidin-2-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-(4-naphthalen-2-yl-6-phenylpyrimidin-2-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 140913825) has the molecular formula C44H27N3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 9-(4-naphthalen-2-yl-6-phenylpyrimidin-2-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-(4-naphthalen-2-yl-6-phenylpyrimidin-2-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: 140913825
• Molecular Formula: C44H27N3
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.22
• IUPAC Name: 9-(4-naphthalen-2-yl-6-phenylpyrimidin-2-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(-c2cc(-c3ccc4ccccc4c3)nc(-n3c4ccccc4c4c5c6ccccc6ccc5c5ccccc5c43)n2)cc1
• InChI: InChI=1S/C44H27N3/c1-2-14-30(15-3-1)38-27-39(32-23-22-28-12-4-5-16-31(28)26-32)46-44(45-38)47-40-21-11-10-20-37(40)42-41-33-17-7-6-13-29(33)24-25-35(41)34-18-8-9-19-36(34)43(42)47/h1-27H
• InChIKey: WXAVUZCRPLGTME-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(4-naphthalen-2-yl-6-phenylpyrimidin-2-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-(4-naphthalen-2-yl-6-phenylpyrimidin-2-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 140913825) is 9-(4-naphthalen-2-yl-6-phenylpyrimidin-2-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-(4-naphthalen-2-yl-6-phenylpyrimidin-2-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-(4-naphthalen-2-yl-6-phenylpyrimidin-2-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(-c2cc(-c3ccc4ccccc4c3)nc(-n3c4ccccc4c4c5c6ccccc6ccc5c5ccccc5c43)n2)cc1.

What is the InChIKey of 9-(4-naphthalen-2-yl-6-phenylpyrimidin-2-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 WXAVUZCRPLGTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3/c1-2-14-30(15-3-1)38-27-39(32-23-22-28-12-4-5-16-31(28)26-32)46-44(45-38)47-40-21-11-10-20-37(40)42-41-33-17-7-6-13-29(33)24-25-35(41)34-18-8-9-19-36(34)43(42)47/h1-27H.

What are the key properties of 9-(4-naphthalen-2-yl-6-phenylpyrimidin-2-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-(4-naphthalen-2-yl-6-phenylpyrimidin-2-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 597.72 g/mol, XLogP of 11.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-naphthalen-2-yl-6-phenylpyrimidin-2-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 140913825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).