18-(9,9-dimethylfluoren-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenylpyrimidin-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;4-[4-phenyl-6-(27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl)-1,3,5-triazin-2-yl]benzonitrile

C189H116N16O4 — CID 159383903

About 18-(9,9-dimethylfluoren-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenylpyrimidin-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;4-[4-phenyl-6-(27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl)-1,3,5-triazin-2-yl]benzonitrile

18-(9,9-dimethylfluoren-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenylpyrimidin-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;4-[4-phenyl-6-(27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 159383903) has the molecular formula C189H116N16O4 and a molecular weight of 2675.11 g/mol. Its IUPAC name is 18-(9,9-dimethylfluoren-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenylpyrimidin-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;4-[4-phenyl-6-(27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 18-(9,9-dimethylfluoren-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenylpyrimidin-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;4-[4-phenyl-6-(27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl)-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 159383903
• Molecular Formula: C189H116N16O4
• Molecular Weight: 2675.11 g/mol
• Exact Mass: 2672.94
• IUPAC Name: 18-(9,9-dimethylfluoren-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenylpyrimidin-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;4-[4-phenyl-6-(27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl)-1,3,5-triazin-2-yl]benzonitrile
• SMILES: CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5c5c(c6ccccc6n5-c5ccccc5)c43)cc21.N#Cc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5oc6ccccc6c5c5c(c6ccccc6n5-c5ccccc5)c43)n2)cc1.c1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5c6oc7ccccc7c6c6c(c7ccccc7n6-c6ccccc6)c54)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5oc6ccccc6c5c5c(c6ccccc6n5-c5ccccc5)c43)n2)cc1
• InChI: InChI=1S/C52H32N4O.C46H26N6O.C46H28N4O.C45H30N2O/c1-4-17-33(18-5-1)41-32-42(54-52(53-41)34-19-6-2-7-20-34)35-21-16-24-37(31-35)56-44-29-14-11-26-39(44)47-49(56)46-38-25-10-13-28-43(38)55(36-22-8-3-9-23-36)50(46)48-40-27-12-15-30-45(40)57-51(47)48;47-27-28-23-25-30(26-24-28)45-48-44(29-13-3-1-4-14-29)49-46(50-45)52-36-21-11-8-18-33(36)39-42(52)38-32-17-7-10-20-35(32)51(31-15-5-2-6-16-31)41(38)40-34-19-9-12-22-37(34)53-43(39)40;1-4-16-29(17-5-1)35-28-36(30-18-6-2-7-19-30)48-46(47-35)50-38-26-14-11-23-33(38)41-44(50)40-32-22-10-13-25-37(32)49(31-20-8-3-9-21-31)43(40)42-34-24-12-15-27-39(34)51-45(41)42;1-45(2)34-20-10-6-16-29(34)30-25-24-28(26-35(30)45)47-37-22-12-8-18-32(37)40-42(47)39-31-17-7-11-21-36(31)46(27-14-4-3-5-15-27)43(39)41-33-19-9-13-23-38(33)48-44(40)41/h1-32H;1-26H;1-28H;3-26H,1-2H3
• InChIKey: LLGGMHSJFGDNOY-UHFFFAOYSA-N
• XLogP: 48.73
• TPSA: 206.02 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2675.11
LogP ≤ 5	48.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 18-(9,9-dimethylfluoren-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenylpyrimidin-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;4-[4-phenyl-6-(27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl)-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 18-(9,9-dimethylfluoren-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenylpyrimidin-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;4-[4-phenyl-6-(27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl)-1,3,5-triazin-2-yl]benzonitrile (CID 159383903) is 18-(9,9-dimethylfluoren-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenylpyrimidin-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;4-[4-phenyl-6-(27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl)-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 18-(9,9-dimethylfluoren-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenylpyrimidin-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;4-[4-phenyl-6-(27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl)-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 18-(9,9-dimethylfluoren-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenylpyrimidin-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;4-[4-phenyl-6-(27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl)-1,3,5-triazin-2-yl]benzonitrile is CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5c5c(c6ccccc6n5-c5ccccc5)c43)cc21.N#Cc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5oc6ccccc6c5c5c(c6ccccc6n5-c5ccccc5)c43)n2)cc1.c1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5c6oc7ccccc7c6c6c(c7ccccc7n6-c6ccccc6)c54)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5oc6ccccc6c5c5c(c6ccccc6n5-c5ccccc5)c43)n2)cc1.

What is the InChIKey of 18-(9,9-dimethylfluoren-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenylpyrimidin-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;4-[4-phenyl-6-(27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl)-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is LLGGMHSJFGDNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4O.C46H26N6O.C46H28N4O.C45H30N2O/c1-4-17-33(18-5-1)41-32-42(54-52(53-41)34-19-6-2-7-20-34)35-21-16-24-37(31-35)56-44-29-14-11-26-39(44)47-49(56)46-38-25-10-13-28-43(38)55(36-22-8-3-9-23-36)50(46)48-40-27-12-15-30-45(40)57-51(47)48;47-27-28-23-25-30(26-24-28)45-48-44(29-13-3-1-4-14-29)49-46(50-45)52-36-21-11-8-18-33(36)39-42(52)38-32-17-7-10-20-35(32)51(31-15-5-2-6-16-31)41(38)40-34-19-9-12-22-37(34)53-43(39)40;1-4-16-29(17-5-1)35-28-36(30-18-6-2-7-19-30)48-46(47-35)50-38-26-14-11-23-33(38)41-44(50)40-32-22-10-13-25-37(32)49(31-20-8-3-9-21-31)43(40)42-34-24-12-15-27-39(34)51-45(41)42;1-45(2)34-20-10-6-16-29(34)30-25-24-28(26-35(30)45)47-37-22-12-8-18-32(37)40-42(47)39-31-17-7-11-21-36(31)46(27-14-4-3-5-15-27)43(39)41-33-19-9-13-23-38(33)48-44(40)41/h1-32H;1-26H;1-28H;3-26H,1-2H3.

What are the key properties of 18-(9,9-dimethylfluoren-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenylpyrimidin-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;4-[4-phenyl-6-(27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl)-1,3,5-triazin-2-yl]benzonitrile?

18-(9,9-dimethylfluoren-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenylpyrimidin-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;4-[4-phenyl-6-(27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 2675.11 g/mol, XLogP of 48.73, 15 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(9,9-dimethylfluoren-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenylpyrimidin-2-yl)-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;4-[4-phenyl-6-(27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 159383903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).