9-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-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

C54H33N3 — CID 140913960

About 9-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-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-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-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 140913960) has the molecular formula C54H33N3 and a molecular weight of 723.88 g/mol. Its IUPAC name is 9-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-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-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-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: 140913960
• Molecular Formula: C54H33N3
• Molecular Weight: 723.88 g/mol
• Exact Mass: 723.27
• IUPAC Name: 9-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-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: c1ccc2cc(-c3cc(-c4ccc(-n5c6ccccc6c6c7c8ccccc8ccc7c7ccccc7c65)cc4)nc(-c4ccc5ccccc5c4)n3)ccc2c1
• InChI: InChI=1S/C54H33N3/c1-3-14-38-31-40(23-21-34(38)11-1)49-33-48(55-54(56-49)41-24-22-35-12-2-4-15-39(35)32-41)37-25-28-42(29-26-37)57-50-20-10-9-19-47(50)52-51-43-16-6-5-13-36(43)27-30-45(51)44-17-7-8-18-46(44)53(52)57/h1-33H
• InChIKey: SOEYQOBQSQRIBS-UHFFFAOYSA-N
• XLogP: 14.34
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.88
LogP ≤ 5	14.34
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-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-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-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-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 140913960) is 9-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-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-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-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-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-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 c1ccc2cc(-c3cc(-c4ccc(-n5c6ccccc6c6c7c8ccccc8ccc7c7ccccc7c65)cc4)nc(-c4ccc5ccccc5c4)n3)ccc2c1.

What is the InChIKey of 9-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-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 SOEYQOBQSQRIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3/c1-3-14-38-31-40(23-21-34(38)11-1)49-33-48(55-54(56-49)41-24-22-35-12-2-4-15-39(35)32-41)37-25-28-42(29-26-37)57-50-20-10-9-19-47(50)52-51-43-16-6-5-13-36(43)27-30-45(51)44-17-7-8-18-46(44)53(52)57/h1-33H.

What are the key properties of 9-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-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-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-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 723.88 g/mol, XLogP of 14.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-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 140913960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).