9-(4,6-dinaphthalen-2-ylpyrimidin-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

C48H29N3 — CID 140913933

About 9-(4,6-dinaphthalen-2-ylpyrimidin-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-(4,6-dinaphthalen-2-ylpyrimidin-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 140913933) has the molecular formula C48H29N3 and a molecular weight of 647.78 g/mol. Its IUPAC name is 9-(4,6-dinaphthalen-2-ylpyrimidin-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-(4,6-dinaphthalen-2-ylpyrimidin-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: 140913933
• Molecular Formula: C48H29N3
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.24
• IUPAC Name: 9-(4,6-dinaphthalen-2-ylpyrimidin-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: c1ccc2cc(-c3cc(-c4ccc5ccccc5c4)nc(-n4c5ccccc5c5c6c7ccccc7ccc6c6ccccc6c54)n3)ccc2c1
• InChI: InChI=1S/C48H29N3/c1-3-14-33-27-35(23-21-30(33)11-1)42-29-43(36-24-22-31-12-2-4-15-34(31)28-36)50-48(49-42)51-44-20-10-9-19-41(44)46-45-37-16-6-5-13-32(37)25-26-39(45)38-17-7-8-18-40(38)47(46)51/h1-29H
• InChIKey: VWBNSZYRRFMUBY-UHFFFAOYSA-N
• XLogP: 12.67
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	12.67
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-(4,6-dinaphthalen-2-ylpyrimidin-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-(4,6-dinaphthalen-2-ylpyrimidin-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 140913933) is 9-(4,6-dinaphthalen-2-ylpyrimidin-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-(4,6-dinaphthalen-2-ylpyrimidin-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-(4,6-dinaphthalen-2-ylpyrimidin-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 c1ccc2cc(-c3cc(-c4ccc5ccccc5c4)nc(-n4c5ccccc5c5c6c7ccccc7ccc6c6ccccc6c54)n3)ccc2c1.

What is the InChIKey of 9-(4,6-dinaphthalen-2-ylpyrimidin-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 VWBNSZYRRFMUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3/c1-3-14-33-27-35(23-21-30(33)11-1)42-29-43(36-24-22-31-12-2-4-15-34(31)28-36)50-48(49-42)51-44-20-10-9-19-41(44)46-45-37-16-6-5-13-32(37)25-26-39(45)38-17-7-8-18-40(38)47(46)51/h1-29H.

What are the key properties of 9-(4,6-dinaphthalen-2-ylpyrimidin-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-(4,6-dinaphthalen-2-ylpyrimidin-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 647.78 g/mol, XLogP of 12.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4,6-dinaphthalen-2-ylpyrimidin-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 140913933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).