21-(9,9-dimethylfluoren-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-fluoranthen-3-yl-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4-fluoranthen-3-ylphenyl)-18-phenyl-9-oxa-18,21-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-dodecaene

C189H114N10O4 — CID 159178038

About 21-(9,9-dimethylfluoren-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-fluoranthen-3-yl-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4-fluoranthen-3-ylphenyl)-18-phenyl-9-oxa-18,21-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-dodecaene

21-(9,9-dimethylfluoren-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-fluoranthen-3-yl-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4-fluoranthen-3-ylphenyl)-18-phenyl-9-oxa-18,21-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-dodecaene (PubChem CID 159178038) has the molecular formula C189H114N10O4 and a molecular weight of 2589.06 g/mol. Its IUPAC name is 21-(9,9-dimethylfluoren-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-fluoranthen-3-yl-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4-fluoranthen-3-ylphenyl)-18-phenyl-9-oxa-18,21-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-dodecaene.

Molecular Properties

• Compound Name: 21-(9,9-dimethylfluoren-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-fluoranthen-3-yl-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4-fluoranthen-3-ylphenyl)-18-phenyl-9-oxa-18,21-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-dodecaene
• PubChem CID: 159178038
• Molecular Formula: C189H114N10O4
• Molecular Weight: 2589.06 g/mol
• Exact Mass: 2586.90
• IUPAC Name: 21-(9,9-dimethylfluoren-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-fluoranthen-3-yl-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4-fluoranthen-3-ylphenyl)-18-phenyl-9-oxa-18,21-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-dodecaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4c5c6ccccc6oc5c5c6ccccc6n(-c6ccccc6)c5c43)cc21.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6ccccc6oc5c5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1.c1ccc(-n2c3ccccc3c3c4oc5ccccc5c4c4c5ccccc5n(-c5ccc(-c6ccc7c8c(cccc68)-c6ccccc6-7)cc5)c4c32)cc1.c1ccc(-n2c3ccccc3c3c4oc5ccccc5c4c4c5ccccc5n(-c5ccc6c7c(cccc57)-c5ccccc5-6)c4c32)cc1
• InChI: InChI=1S/C52H30N2O.C46H28N4O.C46H26N2O.C45H30N2O/c1-2-13-32(14-3-1)53-44-23-10-7-18-41(44)49-51(53)50-47(48-42-19-8-11-24-45(42)55-52(48)49)40-17-6-9-22-43(40)54(50)33-27-25-31(26-28-33)34-29-30-39-36-16-5-4-15-35(36)38-21-12-20-37(34)46(38)39;1-4-16-29(17-5-1)35-28-36(30-18-6-2-7-19-30)48-46(47-35)50-38-26-14-10-22-32(38)40-41-34-24-12-15-27-39(34)51-45(41)42-33-23-11-13-25-37(33)49(44(42)43(40)50)31-20-8-3-9-21-31;1-2-13-27(14-3-1)47-36-22-9-7-18-34(36)43-45(47)44-41(42-35-19-8-11-24-39(35)49-46(42)43)33-17-6-10-23-37(33)48(44)38-26-25-31-29-16-5-4-15-28(29)30-20-12-21-32(38)40(30)31;1-45(2)34-20-10-6-16-29(34)30-25-24-28(26-35(30)45)47-36-21-11-7-17-31(36)39-40-33-19-9-13-23-38(33)48-44(40)41-32-18-8-12-22-37(32)46(43(41)42(39)47)27-14-4-3-5-15-27/h1-30H;1-28H;1-26H;3-26H,1-2H3
• InChIKey: KMNNBQJKGCGOIM-UHFFFAOYSA-N
• XLogP: 50.82
• TPSA: 117.78 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2589.06
LogP ≤ 5	50.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 21-(9,9-dimethylfluoren-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-fluoranthen-3-yl-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4-fluoranthen-3-ylphenyl)-18-phenyl-9-oxa-18,21-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-dodecaene?

The IUPAC name of 21-(9,9-dimethylfluoren-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-fluoranthen-3-yl-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4-fluoranthen-3-ylphenyl)-18-phenyl-9-oxa-18,21-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-dodecaene (CID 159178038) is 21-(9,9-dimethylfluoren-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-fluoranthen-3-yl-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4-fluoranthen-3-ylphenyl)-18-phenyl-9-oxa-18,21-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-dodecaene.

What is the SMILES notation for 21-(9,9-dimethylfluoren-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-fluoranthen-3-yl-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4-fluoranthen-3-ylphenyl)-18-phenyl-9-oxa-18,21-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-dodecaene?

The canonical SMILES for 21-(9,9-dimethylfluoren-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-fluoranthen-3-yl-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4-fluoranthen-3-ylphenyl)-18-phenyl-9-oxa-18,21-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-dodecaene is CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4c5c6ccccc6oc5c5c6ccccc6n(-c6ccccc6)c5c43)cc21.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6ccccc6oc5c5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1.c1ccc(-n2c3ccccc3c3c4oc5ccccc5c4c4c5ccccc5n(-c5ccc(-c6ccc7c8c(cccc68)-c6ccccc6-7)cc5)c4c32)cc1.c1ccc(-n2c3ccccc3c3c4oc5ccccc5c4c4c5ccccc5n(-c5ccc6c7c(cccc57)-c5ccccc5-6)c4c32)cc1.

What is the InChIKey of 21-(9,9-dimethylfluoren-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-fluoranthen-3-yl-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4-fluoranthen-3-ylphenyl)-18-phenyl-9-oxa-18,21-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-dodecaene?

The InChIKey is KMNNBQJKGCGOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N2O.C46H28N4O.C46H26N2O.C45H30N2O/c1-2-13-32(14-3-1)53-44-23-10-7-18-41(44)49-51(53)50-47(48-42-19-8-11-24-45(42)55-52(48)49)40-17-6-9-22-43(40)54(50)33-27-25-31(26-28-33)34-29-30-39-36-16-5-4-15-35(36)38-21-12-20-37(34)46(38)39;1-4-16-29(17-5-1)35-28-36(30-18-6-2-7-19-30)48-46(47-35)50-38-26-14-10-22-32(38)40-41-34-24-12-15-27-39(34)51-45(41)42-33-23-11-13-25-37(33)49(44(42)43(40)50)31-20-8-3-9-21-31;1-2-13-27(14-3-1)47-36-22-9-7-18-34(36)43-45(47)44-41(42-35-19-8-11-24-39(35)49-46(42)43)33-17-6-10-23-37(33)48(44)38-26-25-31-29-16-5-4-15-28(29)30-20-12-21-32(38)40(30)31;1-45(2)34-20-10-6-16-29(34)30-25-24-28(26-35(30)45)47-36-21-11-7-17-31(36)39-40-33-19-9-13-23-38(33)48-44(40)41-32-18-8-12-22-37(32)46(43(41)42(39)47)27-14-4-3-5-15-27/h1-30H;1-28H;1-26H;3-26H,1-2H3.

What are the key properties of 21-(9,9-dimethylfluoren-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-fluoranthen-3-yl-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4-fluoranthen-3-ylphenyl)-18-phenyl-9-oxa-18,21-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-dodecaene?

21-(9,9-dimethylfluoren-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-fluoranthen-3-yl-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4-fluoranthen-3-ylphenyl)-18-phenyl-9-oxa-18,21-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-dodecaene has a molecular weight of 2589.06 g/mol, XLogP of 50.82, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(9,9-dimethylfluoren-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-9-oxa-18,21-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-dodecaene;21-fluoranthen-3-yl-18-phenyl-9-oxa-18,21-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-dodecaene;21-(4-fluoranthen-3-ylphenyl)-18-phenyl-9-oxa-18,21-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-dodecaene is sourced from PubChem (CID 159178038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).