9,25-bis[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,19,21,23,26,28,30-tetradecaene;25-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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

C147H95N13 — CID 157280083

About 9,25-bis[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,19,21,23,26,28,30-tetradecaene;25-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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

9,25-bis[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,19,21,23,26,28,30-tetradecaene;25-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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 157280083) has the molecular formula C147H95N13 and a molecular weight of 2043.47 g/mol. Its IUPAC name is 9,25-bis[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,19,21,23,26,28,30-tetradecaene;25-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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: 9,25-bis[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,19,21,23,26,28,30-tetradecaene;25-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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: 157280083
• Molecular Formula: C147H95N13
• Molecular Weight: 2043.47 g/mol
• Exact Mass: 2041.78
• IUPAC Name: 9,25-bis[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,19,21,23,26,28,30-tetradecaene;25-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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: C1=CC2=c3c(c4ccccc4n3-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)=C3c4c(n(-c5ccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c5ccccc45)-c4ccccc4C3C2C=C1.c1ccc(-c2cc(-c3ccc(-n4cc5ccccc5c5c6ccccc6c6c(c5cc5ccccc54)c4ccccc4n6-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C74H48N6.C73H47N7/c1-5-21-47(22-6-1)61-45-63(77-73(75-61)51-25-9-3-10-26-51)49-37-41-53(42-38-49)79-65-35-19-17-33-59(65)68-70-67(55-29-13-15-31-57(55)71(68)79)56-30-14-16-32-58(56)72-69(70)60-34-18-20-36-66(60)80(72)54-43-39-50(40-44-54)64-46-62(48-23-7-2-8-24-48)76-74(78-64)52-27-11-4-12-28-52;1-5-21-48(22-6-1)63-46-64(75-70(74-63)50-23-7-2-8-24-50)49-37-41-56(42-38-49)79-47-55-30-13-15-31-58(55)67-59-32-16-17-33-60(59)69-68(62(67)45-54-29-14-19-35-65(54)79)61-34-18-20-36-66(61)80(69)57-43-39-53(40-44-57)73-77-71(51-25-9-3-10-26-51)76-72(78-73)52-27-11-4-12-28-52/h1-46,55,67H;1-47H/b;55-47-,62-45+,67-58-
• InChIKey: AZOFQHHKIGQFTO-RDVNBDRWSA-N
• XLogP: 34.31
• TPSA: 135.73 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2043.47
LogP ≤ 5	34.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 9,25-bis[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,19,21,23,26,28,30-tetradecaene;25-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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 9,25-bis[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,19,21,23,26,28,30-tetradecaene;25-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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 157280083) is 9,25-bis[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,19,21,23,26,28,30-tetradecaene;25-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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 9,25-bis[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,19,21,23,26,28,30-tetradecaene;25-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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 9,25-bis[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,19,21,23,26,28,30-tetradecaene;25-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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 C1=CC2=c3c(c4ccccc4n3-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)=C3c4c(n(-c5ccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c5ccccc45)-c4ccccc4C3C2C=C1.c1ccc(-c2cc(-c3ccc(-n4cc5ccccc5c5c6ccccc6c6c(c5cc5ccccc54)c4ccccc4n6-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 9,25-bis[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,19,21,23,26,28,30-tetradecaene;25-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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 AZOFQHHKIGQFTO-RDVNBDRWSA-N. The full InChI is InChI=1S/C74H48N6.C73H47N7/c1-5-21-47(22-6-1)61-45-63(77-73(75-61)51-25-9-3-10-26-51)49-37-41-53(42-38-49)79-65-35-19-17-33-59(65)68-70-67(55-29-13-15-31-57(55)71(68)79)56-30-14-16-32-58(56)72-69(70)60-34-18-20-36-66(60)80(72)54-43-39-50(40-44-54)64-46-62(48-23-7-2-8-24-48)76-74(78-64)52-27-11-4-12-28-52;1-5-21-48(22-6-1)63-46-64(75-70(74-63)50-23-7-2-8-24-50)49-37-41-56(42-38-49)79-47-55-30-13-15-31-58(55)67-59-32-16-17-33-60(59)69-68(62(67)45-54-29-14-19-35-65(54)79)61-34-18-20-36-66(61)80(69)57-43-39-53(40-44-57)73-77-71(51-25-9-3-10-26-51)76-72(78-73)52-27-11-4-12-28-52/h1-46,55,67H;1-47H/b;55-47-,62-45+,67-58-.

What are the key properties of 9,25-bis[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,19,21,23,26,28,30-tetradecaene;25-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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?

9,25-bis[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,19,21,23,26,28,30-tetradecaene;25-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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 2043.47 g/mol, XLogP of 34.31, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 9,25-bis[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,19,21,23,26,28,30-tetradecaene;25-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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 157280083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).