9-phenyl-12-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene

C57H37N5 — CID 137426258

About 9-phenyl-12-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene

9-phenyl-12-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene (PubChem CID 137426258) has the molecular formula C57H37N5 and a molecular weight of 791.96 g/mol. Its IUPAC name is 9-phenyl-12-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene.

Molecular Properties

• Compound Name: 9-phenyl-12-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene
• PubChem CID: 137426258
• Molecular Formula: C57H37N5
• Molecular Weight: 791.96 g/mol
• Exact Mass: 791.30
• IUPAC Name: 9-phenyl-12-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene
• SMILES: c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6cc7c(cc6c6c8ccccc8n(-c8ccccc8)c6c54)Cc4ccccc4C7)cc3)cc(-c3ccccn3)n2)cc1
• InChI: InChI=1S/C57H37N5/c1-3-15-37(16-4-1)57-59-49(35-50(60-57)48-23-13-14-30-58-48)36-26-28-43(29-27-36)62-52-25-12-10-22-45(52)54-47-34-41-32-39-18-8-7-17-38(39)31-40(41)33-46(47)53-44-21-9-11-24-51(44)61(55(53)56(54)62)42-19-5-2-6-20-42/h1-30,33-35H,31-32H2
• InChIKey: AZWBYSIAHVGYJD-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.96
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-12-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene?

The IUPAC name of 9-phenyl-12-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene (CID 137426258) is 9-phenyl-12-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene.

What is the SMILES notation for 9-phenyl-12-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene?

The canonical SMILES for 9-phenyl-12-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6cc7c(cc6c6c8ccccc8n(-c8ccccc8)c6c54)Cc4ccccc4C7)cc3)cc(-c3ccccn3)n2)cc1.

What is the InChIKey of 9-phenyl-12-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene?

The InChIKey is AZWBYSIAHVGYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N5/c1-3-15-37(16-4-1)57-59-49(35-50(60-57)48-23-13-14-30-58-48)36-26-28-43(29-27-36)62-52-25-12-10-22-45(52)54-47-34-41-32-39-18-8-7-17-38(39)31-40(41)33-46(47)53-44-21-9-11-24-51(44)61(55(53)56(54)62)42-19-5-2-6-20-42/h1-30,33-35H,31-32H2.

What are the key properties of 9-phenyl-12-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene?

9-phenyl-12-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene has a molecular weight of 791.96 g/mol, XLogP of 13.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-12-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene is sourced from PubChem (CID 137426258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).