21-dibenzofuran-2-yl-9-phenyl-18-thia-9,21-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;9-phenyl-21-(4-phenylphenyl)-18-thia-9,21-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;9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-18-thia-9,21-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;4-[4-phenyl-6-[4-(9-phenyl-18-thia-9,21-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-dodecaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile

C186H110N14OS4 — CID 160551379

About 21-dibenzofuran-2-yl-9-phenyl-18-thia-9,21-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;9-phenyl-21-(4-phenylphenyl)-18-thia-9,21-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;9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-18-thia-9,21-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;4-[4-phenyl-6-[4-(9-phenyl-18-thia-9,21-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-dodecaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile

21-dibenzofuran-2-yl-9-phenyl-18-thia-9,21-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;9-phenyl-21-(4-phenylphenyl)-18-thia-9,21-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;9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-18-thia-9,21-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;4-[4-phenyl-6-[4-(9-phenyl-18-thia-9,21-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-dodecaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 160551379) has the molecular formula C186H110N14OS4 and a molecular weight of 2685.29 g/mol. Its IUPAC name is 21-dibenzofuran-2-yl-9-phenyl-18-thia-9,21-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;9-phenyl-21-(4-phenylphenyl)-18-thia-9,21-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;9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-18-thia-9,21-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;4-[4-phenyl-6-[4-(9-phenyl-18-thia-9,21-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-dodecaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 21-dibenzofuran-2-yl-9-phenyl-18-thia-9,21-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;9-phenyl-21-(4-phenylphenyl)-18-thia-9,21-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;9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-18-thia-9,21-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;4-[4-phenyl-6-[4-(9-phenyl-18-thia-9,21-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-dodecaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 160551379
• Molecular Formula: C186H110N14OS4
• Molecular Weight: 2685.29 g/mol
• Exact Mass: 2682.79
• IUPAC Name: 21-dibenzofuran-2-yl-9-phenyl-18-thia-9,21-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;9-phenyl-21-(4-phenylphenyl)-18-thia-9,21-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;9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-18-thia-9,21-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;4-[4-phenyl-6-[4-(9-phenyl-18-thia-9,21-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-dodecaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6c6c7ccccc7sc6c54)cc3)n2)cc1.c1ccc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5c5c6ccccc6sc5c43)cc2)cc1.c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6c6c7ccccc7sc6c54)cc3)nc3ccccc23)cc1.c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccc6oc7ccccc7c6c5)c4c4sc5ccccc5c4c32)cc1
• InChI: InChI=1S/C52H30N6S.C50H30N4S.C42H24N2OS.C42H26N2S/c53-31-32-23-25-34(26-24-32)51-54-50(33-13-3-1-4-14-33)55-52(56-51)35-27-29-37(30-28-35)58-42-21-11-8-18-39(42)45-44-38-17-7-10-20-41(38)57(36-15-5-2-6-16-36)47(44)46-40-19-9-12-22-43(40)59-49(46)48(45)58;1-3-15-31(16-4-1)46-35-19-7-11-23-39(35)51-50(52-46)32-27-29-34(30-28-32)54-41-25-13-9-21-37(41)44-43-36-20-8-12-24-40(36)53(33-17-5-2-6-18-33)47(43)45-38-22-10-14-26-42(38)55-49(45)48(44)54;1-2-12-25(13-3-1)43-32-18-8-4-15-28(32)37-38-29-16-5-9-19-33(29)44(26-22-23-35-31(24-26)27-14-6-10-20-34(27)45-35)41(38)42-39(40(37)43)30-17-7-11-21-36(30)46-42;1-3-13-27(14-4-1)28-23-25-30(26-24-28)44-35-21-11-8-18-32(35)38-37-31-17-7-10-20-34(31)43(29-15-5-2-6-16-29)40(37)39-33-19-9-12-22-36(33)45-42(39)41(38)44/h1-30H;1-30H;1-24H;1-26H
• InChIKey: QYCRMEWHZHJDQD-UHFFFAOYSA-N
• XLogP: 50.90
• TPSA: 140.82 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2685.29
LogP ≤ 5	50.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 21-dibenzofuran-2-yl-9-phenyl-18-thia-9,21-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;9-phenyl-21-(4-phenylphenyl)-18-thia-9,21-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;9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-18-thia-9,21-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;4-[4-phenyl-6-[4-(9-phenyl-18-thia-9,21-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-dodecaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 21-dibenzofuran-2-yl-9-phenyl-18-thia-9,21-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;9-phenyl-21-(4-phenylphenyl)-18-thia-9,21-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;9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-18-thia-9,21-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;4-[4-phenyl-6-[4-(9-phenyl-18-thia-9,21-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-dodecaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile (CID 160551379) is 21-dibenzofuran-2-yl-9-phenyl-18-thia-9,21-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;9-phenyl-21-(4-phenylphenyl)-18-thia-9,21-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;9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-18-thia-9,21-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;4-[4-phenyl-6-[4-(9-phenyl-18-thia-9,21-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-dodecaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 21-dibenzofuran-2-yl-9-phenyl-18-thia-9,21-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;9-phenyl-21-(4-phenylphenyl)-18-thia-9,21-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;9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-18-thia-9,21-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;4-[4-phenyl-6-[4-(9-phenyl-18-thia-9,21-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-dodecaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 21-dibenzofuran-2-yl-9-phenyl-18-thia-9,21-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;9-phenyl-21-(4-phenylphenyl)-18-thia-9,21-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;9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-18-thia-9,21-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;4-[4-phenyl-6-[4-(9-phenyl-18-thia-9,21-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-dodecaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6c6c7ccccc7sc6c54)cc3)n2)cc1.c1ccc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5c5c6ccccc6sc5c43)cc2)cc1.c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6c6c7ccccc7sc6c54)cc3)nc3ccccc23)cc1.c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccc6oc7ccccc7c6c5)c4c4sc5ccccc5c4c32)cc1.

What is the InChIKey of 21-dibenzofuran-2-yl-9-phenyl-18-thia-9,21-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;9-phenyl-21-(4-phenylphenyl)-18-thia-9,21-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;9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-18-thia-9,21-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;4-[4-phenyl-6-[4-(9-phenyl-18-thia-9,21-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-dodecaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is QYCRMEWHZHJDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N6S.C50H30N4S.C42H24N2OS.C42H26N2S/c53-31-32-23-25-34(26-24-32)51-54-50(33-13-3-1-4-14-33)55-52(56-51)35-27-29-37(30-28-35)58-42-21-11-8-18-39(42)45-44-38-17-7-10-20-41(38)57(36-15-5-2-6-16-36)47(44)46-40-19-9-12-22-43(40)59-49(46)48(45)58;1-3-15-31(16-4-1)46-35-19-7-11-23-39(35)51-50(52-46)32-27-29-34(30-28-32)54-41-25-13-9-21-37(41)44-43-36-20-8-12-24-40(36)53(33-17-5-2-6-18-33)47(43)45-38-22-10-14-26-42(38)55-49(45)48(44)54;1-2-12-25(13-3-1)43-32-18-8-4-15-28(32)37-38-29-16-5-9-19-33(29)44(26-22-23-35-31(24-26)27-14-6-10-20-34(27)45-35)41(38)42-39(40(37)43)30-17-7-11-21-36(30)46-42;1-3-13-27(14-4-1)28-23-25-30(26-24-28)44-35-21-11-8-18-32(35)38-37-31-17-7-10-20-34(31)43(29-15-5-2-6-16-29)40(37)39-33-19-9-12-22-36(33)45-42(39)41(38)44/h1-30H;1-30H;1-24H;1-26H.

What are the key properties of 21-dibenzofuran-2-yl-9-phenyl-18-thia-9,21-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;9-phenyl-21-(4-phenylphenyl)-18-thia-9,21-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;9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-18-thia-9,21-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;4-[4-phenyl-6-[4-(9-phenyl-18-thia-9,21-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-dodecaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?

21-dibenzofuran-2-yl-9-phenyl-18-thia-9,21-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;9-phenyl-21-(4-phenylphenyl)-18-thia-9,21-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;9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-18-thia-9,21-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;4-[4-phenyl-6-[4-(9-phenyl-18-thia-9,21-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-dodecaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 2685.29 g/mol, XLogP of 50.90, 14 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 21-dibenzofuran-2-yl-9-phenyl-18-thia-9,21-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;9-phenyl-21-(4-phenylphenyl)-18-thia-9,21-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;9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-18-thia-9,21-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;4-[4-phenyl-6-[4-(9-phenyl-18-thia-9,21-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-dodecaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 160551379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).