9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-25-phenyl-9,25-diazaheptacyclo[15.15.0.02,10.03,8.011,16.018,23.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,19,21,23,26,28,30-pentadecaene

C58H38N4 — CID 118667417

About 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-25-phenyl-9,25-diazaheptacyclo[15.15.0.02,10.03,8.011,16.018,23.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,19,21,23,26,28,30-pentadecaene

9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-25-phenyl-9,25-diazaheptacyclo[15.15.0.02,10.03,8.011,16.018,23.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,19,21,23,26,28,30-pentadecaene (PubChem CID 118667417) has the molecular formula C58H38N4 and a molecular weight of 790.97 g/mol. Its IUPAC name is 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-25-phenyl-9,25-diazaheptacyclo[15.15.0.02,10.03,8.011,16.018,23.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,19,21,23,26,28,30-pentadecaene.

Molecular Properties

• Compound Name: 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-25-phenyl-9,25-diazaheptacyclo[15.15.0.02,10.03,8.011,16.018,23.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,19,21,23,26,28,30-pentadecaene
• PubChem CID: 118667417
• Molecular Formula: C58H38N4
• Molecular Weight: 790.97 g/mol
• Exact Mass: 790.31
• IUPAC Name: 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-25-phenyl-9,25-diazaheptacyclo[15.15.0.02,10.03,8.011,16.018,23.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,19,21,23,26,28,30-pentadecaene
• SMILES: c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5c6cc7ccccc7n(-c7ccccc7)cc7ccccc7c6c6ccccc6c54)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C58H38N4/c1-4-18-39(19-5-1)51-37-52(60-58(59-51)41-20-6-2-7-21-41)40-32-34-45(35-33-40)62-54-31-17-15-29-49(54)56-50-36-42-22-11-16-30-53(42)61(44-24-8-3-9-25-44)38-43-23-10-12-26-46(43)55(50)47-27-13-14-28-48(47)57(56)62/h1-38H/b43-38-,50-36+,55-46-
• InChIKey: QUTZXAQRWBZNQI-GAVGXCMXSA-N
• XLogP: 15.10
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.97
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-25-phenyl-9,25-diazaheptacyclo[15.15.0.02,10.03,8.011,16.018,23.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,19,21,23,26,28,30-pentadecaene?

The IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-25-phenyl-9,25-diazaheptacyclo[15.15.0.02,10.03,8.011,16.018,23.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,19,21,23,26,28,30-pentadecaene (CID 118667417) is 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-25-phenyl-9,25-diazaheptacyclo[15.15.0.02,10.03,8.011,16.018,23.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,19,21,23,26,28,30-pentadecaene.

What is the SMILES notation for 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-25-phenyl-9,25-diazaheptacyclo[15.15.0.02,10.03,8.011,16.018,23.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,19,21,23,26,28,30-pentadecaene?

The canonical SMILES for 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-25-phenyl-9,25-diazaheptacyclo[15.15.0.02,10.03,8.011,16.018,23.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,19,21,23,26,28,30-pentadecaene is c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5c6cc7ccccc7n(-c7ccccc7)cc7ccccc7c6c6ccccc6c54)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-25-phenyl-9,25-diazaheptacyclo[15.15.0.02,10.03,8.011,16.018,23.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,19,21,23,26,28,30-pentadecaene?

The InChIKey is QUTZXAQRWBZNQI-GAVGXCMXSA-N. The full InChI is InChI=1S/C58H38N4/c1-4-18-39(19-5-1)51-37-52(60-58(59-51)41-20-6-2-7-21-41)40-32-34-45(35-33-40)62-54-31-17-15-29-49(54)56-50-36-42-22-11-16-30-53(42)61(44-24-8-3-9-25-44)38-43-23-10-12-26-46(43)55(50)47-27-13-14-28-48(47)57(56)62/h1-38H/b43-38-,50-36+,55-46-.

What are the key properties of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-25-phenyl-9,25-diazaheptacyclo[15.15.0.02,10.03,8.011,16.018,23.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,19,21,23,26,28,30-pentadecaene?

9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-25-phenyl-9,25-diazaheptacyclo[15.15.0.02,10.03,8.011,16.018,23.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,19,21,23,26,28,30-pentadecaene has a molecular weight of 790.97 g/mol, XLogP of 15.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-25-phenyl-9,25-diazaheptacyclo[15.15.0.02,10.03,8.011,16.018,23.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,19,21,23,26,28,30-pentadecaene is sourced from PubChem (CID 118667417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).