21,21-dimethyl-9-phenyl-18-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene;18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;methane

C220H158N16 — CID 160642290

About 21,21-dimethyl-9-phenyl-18-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene;18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;methane

21,21-dimethyl-9-phenyl-18-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene;18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;methane (PubChem CID 160642290) has the molecular formula C220H158N16 and a molecular weight of 3025.80 g/mol. Its IUPAC name is 21,21-dimethyl-9-phenyl-18-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene;18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;methane.

Molecular Properties

• Compound Name: 21,21-dimethyl-9-phenyl-18-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene;18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;methane
• PubChem CID: 160642290
• Molecular Formula: C220H158N16
• Molecular Weight: 3025.80 g/mol
• Exact Mass: 3023.29
• IUPAC Name: 21,21-dimethyl-9-phenyl-18-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene;18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;methane
• SMILES: C.C.CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)n3)cc1)c1c2c2ccccc2n1-c1ccccc1.CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)c1c2c2ccccc2n1-c1ccccc1.CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)c1c2c2ccccc2n1-c1ccccc1.CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1cccc(-c3nc(-c4ccccc4)c4ccccc4n3)c1)c1c2c2ccccc2n1-c1ccccc1
• InChI: InChI=1S/C56H39N3.C55H38N4.C54H37N5.C53H36N4.2CH4/c1-56(2)45-27-15-12-24-42(45)50-51-43-25-13-16-28-48(43)58(40-22-10-5-11-23-40)54(51)52-44-26-14-17-29-49(44)59(55(52)53(50)56)41-32-30-38(31-33-41)47-35-39(36-18-6-3-7-19-36)34-46(57-47)37-20-8-4-9-21-37;1-55(2)43-27-15-12-24-40(43)48-49-41-25-13-16-28-46(41)58(38-22-10-5-11-23-38)52(49)50-42-26-14-17-29-47(42)59(53(50)51(48)55)39-32-30-36(31-33-39)45-34-44(35-18-6-3-7-19-35)56-54(57-45)37-20-8-4-9-21-37;1-54(2)42-27-15-12-24-39(42)45-46-40-25-13-16-28-43(40)58(37-22-10-5-11-23-37)49(46)47-41-26-14-17-29-44(41)59(50(47)48(45)54)38-32-30-36(31-33-38)53-56-51(34-18-6-3-7-19-34)55-52(57-53)35-20-8-4-9-21-35;1-53(2)41-28-13-9-24-37(41)45-46-39-26-11-15-30-43(39)56(35-21-7-4-8-22-35)50(46)47-40-27-12-16-31-44(40)57(51(47)48(45)53)36-23-17-20-34(32-36)52-54-42-29-14-10-25-38(42)49(55-52)33-18-5-3-6-19-33;;/h3-35H,1-2H3;3-34H,1-2H3;3-33H,1-2H3;3-32H,1-2H3;2*1H4
• InChIKey: RJIJKIOVWBZKPV-UHFFFAOYSA-N
• XLogP: 56.67
• TPSA: 142.56 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 236
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3025.80
LogP ≤ 5	56.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-9-phenyl-18-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene;18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;methane?

The IUPAC name of 21,21-dimethyl-9-phenyl-18-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene;18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;methane (CID 160642290) is 21,21-dimethyl-9-phenyl-18-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene;18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;methane.

What is the SMILES notation for 21,21-dimethyl-9-phenyl-18-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene;18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;methane?

The canonical SMILES for 21,21-dimethyl-9-phenyl-18-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene;18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;methane is C.C.CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)n3)cc1)c1c2c2ccccc2n1-c1ccccc1.CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)c1c2c2ccccc2n1-c1ccccc1.CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)c1c2c2ccccc2n1-c1ccccc1.CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1cccc(-c3nc(-c4ccccc4)c4ccccc4n3)c1)c1c2c2ccccc2n1-c1ccccc1.

What is the InChIKey of 21,21-dimethyl-9-phenyl-18-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene;18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;methane?

The InChIKey is RJIJKIOVWBZKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N3.C55H38N4.C54H37N5.C53H36N4.2CH4/c1-56(2)45-27-15-12-24-42(45)50-51-43-25-13-16-28-48(43)58(40-22-10-5-11-23-40)54(51)52-44-26-14-17-29-49(44)59(55(52)53(50)56)41-32-30-38(31-33-41)47-35-39(36-18-6-3-7-19-36)34-46(57-47)37-20-8-4-9-21-37;1-55(2)43-27-15-12-24-40(43)48-49-41-25-13-16-28-46(41)58(38-22-10-5-11-23-38)52(49)50-42-26-14-17-29-47(42)59(53(50)51(48)55)39-32-30-36(31-33-39)45-34-44(35-18-6-3-7-19-35)56-54(57-45)37-20-8-4-9-21-37;1-54(2)42-27-15-12-24-39(42)45-46-40-25-13-16-28-43(40)58(37-22-10-5-11-23-37)49(46)47-41-26-14-17-29-44(41)59(50(47)48(45)54)38-32-30-36(31-33-38)53-56-51(34-18-6-3-7-19-34)55-52(57-53)35-20-8-4-9-21-35;1-53(2)41-28-13-9-24-37(41)45-46-39-26-11-15-30-43(39)56(35-21-7-4-8-22-35)50(46)47-40-27-12-16-31-44(40)57(51(47)48(45)53)36-23-17-20-34(32-36)52-54-42-29-14-10-25-38(42)49(55-52)33-18-5-3-6-19-33;;/h3-35H,1-2H3;3-34H,1-2H3;3-33H,1-2H3;3-32H,1-2H3;2*1H4.

What are the key properties of 21,21-dimethyl-9-phenyl-18-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene;18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;methane?

21,21-dimethyl-9-phenyl-18-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene;18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;methane has a molecular weight of 3025.80 g/mol, XLogP of 56.67, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21-dimethyl-9-phenyl-18-[3-(4-phenylquinazolin-2-yl)phenyl]-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-dodecaene;18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-phenyl-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-dodecaene;methane is sourced from PubChem (CID 160642290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).