9-(4,6-diphenylpyrimidin-2-yl)-16-[3-[2-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl]-6-phenylpyrimidin-4-yl]phenyl]-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene

C94H53N11OS2 — CID 134232987

About 9-(4,6-diphenylpyrimidin-2-yl)-16-[3-[2-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl]-6-phenylpyrimidin-4-yl]phenyl]-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene

9-(4,6-diphenylpyrimidin-2-yl)-16-[3-[2-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl]-6-phenylpyrimidin-4-yl]phenyl]-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene (PubChem CID 134232987) has the molecular formula C94H53N11OS2 and a molecular weight of 1416.67 g/mol. Its IUPAC name is 9-(4,6-diphenylpyrimidin-2-yl)-16-[3-[2-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl]-6-phenylpyrimidin-4-yl]phenyl]-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 9-(4,6-diphenylpyrimidin-2-yl)-16-[3-[2-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl]-6-phenylpyrimidin-4-yl]phenyl]-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene
• PubChem CID: 134232987
• Molecular Formula: C94H53N11OS2
• Molecular Weight: 1416.67 g/mol
• Exact Mass: 1415.39
• IUPAC Name: 9-(4,6-diphenylpyrimidin-2-yl)-16-[3-[2-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl]-6-phenylpyrimidin-4-yl]phenyl]-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-n3c4cnccc4c4c5c6ccccc6sc5c5oc6c(-c7cccc(-c8cc(-c9ccccc9)nc(-n9c%10ccccc%10c%10c%11c%12ccccc%12sc%11c%11c(c%12ccccc%12n%11-c%11nc(-c%12ccccc%12)nc(-c%12ccccc%12)n%11)c%109)n8)c7)cccc6c5c43)n2)cc1
• InChI: InChI=1S/C94H53N11OS2/c1-6-26-54(27-7-1)68-51-69(55-28-8-2-9-29-55)98-93(97-68)105-74-53-95-49-48-64(74)78-80-66-41-19-23-47-76(66)108-89(80)87-82(84(78)105)67-43-25-42-61(86(67)106-87)59-36-24-37-60(50-59)71-52-70(56-30-10-3-11-31-56)96-92(99-71)103-72-44-20-16-38-62(72)77-79-65-40-18-22-46-75(65)107-88(79)85-81(83(77)103)63-39-17-21-45-73(63)104(85)94-101-90(57-32-12-4-13-33-57)100-91(102-94)58-34-14-5-15-35-58/h1-53H
• InChIKey: WRQZJYCQJONHRB-UHFFFAOYSA-N
• XLogP: 24.44
• TPSA: 131.05 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1416.67
LogP ≤ 5	24.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenylpyrimidin-2-yl)-16-[3-[2-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl]-6-phenylpyrimidin-4-yl]phenyl]-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene?

The IUPAC name of 9-(4,6-diphenylpyrimidin-2-yl)-16-[3-[2-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl]-6-phenylpyrimidin-4-yl]phenyl]-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene (CID 134232987) is 9-(4,6-diphenylpyrimidin-2-yl)-16-[3-[2-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl]-6-phenylpyrimidin-4-yl]phenyl]-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene.

What is the SMILES notation for 9-(4,6-diphenylpyrimidin-2-yl)-16-[3-[2-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl]-6-phenylpyrimidin-4-yl]phenyl]-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene?

The canonical SMILES for 9-(4,6-diphenylpyrimidin-2-yl)-16-[3-[2-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl]-6-phenylpyrimidin-4-yl]phenyl]-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4cnccc4c4c5c6ccccc6sc5c5oc6c(-c7cccc(-c8cc(-c9ccccc9)nc(-n9c%10ccccc%10c%10c%11c%12ccccc%12sc%11c%11c(c%12ccccc%12n%11-c%11nc(-c%12ccccc%12)nc(-c%12ccccc%12)n%11)c%109)n8)c7)cccc6c5c43)n2)cc1.

What is the InChIKey of 9-(4,6-diphenylpyrimidin-2-yl)-16-[3-[2-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl]-6-phenylpyrimidin-4-yl]phenyl]-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene?

The InChIKey is WRQZJYCQJONHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H53N11OS2/c1-6-26-54(27-7-1)68-51-69(55-28-8-2-9-29-55)98-93(97-68)105-74-53-95-49-48-64(74)78-80-66-41-19-23-47-76(66)108-89(80)87-82(84(78)105)67-43-25-42-61(86(67)106-87)59-36-24-37-60(50-59)71-52-70(56-30-10-3-11-31-56)96-92(99-71)103-72-44-20-16-38-62(72)77-79-65-40-18-22-46-75(65)107-88(79)85-81(83(77)103)63-39-17-21-45-73(63)104(85)94-101-90(57-32-12-4-13-33-57)100-91(102-94)58-34-14-5-15-35-58/h1-53H.

What are the key properties of 9-(4,6-diphenylpyrimidin-2-yl)-16-[3-[2-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl]-6-phenylpyrimidin-4-yl]phenyl]-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene?

9-(4,6-diphenylpyrimidin-2-yl)-16-[3-[2-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl]-6-phenylpyrimidin-4-yl]phenyl]-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene has a molecular weight of 1416.67 g/mol, XLogP of 24.44, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4,6-diphenylpyrimidin-2-yl)-16-[3-[2-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl]-6-phenylpyrimidin-4-yl]phenyl]-18-oxa-21-thia-6,9-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene is sourced from PubChem (CID 134232987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).