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

C174H114N10OS4 — CID 157329370

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

18-dibenzofuran-2-yl-9,9-dimethyl-21-thia-18-azaheptacyclo[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;9,9-dimethyl-18-(4-phenylphenyl)-21-thia-18-azaheptacyclo[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;9,9-dimethyl-18-[4-(4-phenylquinazolin-2-yl)phenyl]-21-thia-18-azaheptacyclo[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-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[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-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 157329370) has the molecular formula C174H114N10OS4 and a molecular weight of 2489.16 g/mol. Its IUPAC name is 18-dibenzofuran-2-yl-9,9-dimethyl-21-thia-18-azaheptacyclo[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;9,9-dimethyl-18-(4-phenylphenyl)-21-thia-18-azaheptacyclo[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;9,9-dimethyl-18-[4-(4-phenylquinazolin-2-yl)phenyl]-21-thia-18-azaheptacyclo[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-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[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-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 18-dibenzofuran-2-yl-9,9-dimethyl-21-thia-18-azaheptacyclo[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;9,9-dimethyl-18-(4-phenylphenyl)-21-thia-18-azaheptacyclo[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;9,9-dimethyl-18-[4-(4-phenylquinazolin-2-yl)phenyl]-21-thia-18-azaheptacyclo[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-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[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-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 157329370
• Molecular Formula: C174H114N10OS4
• Molecular Weight: 2489.16 g/mol
• Exact Mass: 2486.81
• IUPAC Name: 18-dibenzofuran-2-yl-9,9-dimethyl-21-thia-18-azaheptacyclo[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;9,9-dimethyl-18-(4-phenylphenyl)-21-thia-18-azaheptacyclo[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;9,9-dimethyl-18-[4-(4-phenylquinazolin-2-yl)phenyl]-21-thia-18-azaheptacyclo[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-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[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-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• SMILES: CC1(C)c2ccccc2-c2c1c1c3ccccc3n(-c3ccc(-c4ccccc4)cc3)c1c1sc3ccccc3c21.CC1(C)c2ccccc2-c2c1c1c3ccccc3n(-c3ccc(-c4nc(-c5ccccc5)c5ccccc5n4)cc3)c1c1sc3ccccc3c21.CC1(C)c2ccccc2-c2c1c1c3ccccc3n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(C#N)cc5)n4)cc3)c1c1sc3ccccc3c21.CC1(C)c2ccccc2-c2c1c1c3ccccc3n(-c3ccc4oc5ccccc5c4c3)c1c1sc3ccccc3c21
• InChI: InChI=1S/C49H31N5S.C47H31N3S.C39H25NOS.C39H27NS/c1-49(2)37-17-9-6-14-34(37)40-41-36-16-8-11-19-39(36)55-45(41)44-42(43(40)49)35-15-7-10-18-38(35)54(44)33-26-24-32(25-27-33)48-52-46(30-12-4-3-5-13-30)51-47(53-48)31-22-20-29(28-50)21-23-31;1-47(2)35-20-10-6-16-31(35)39-40-34-19-9-13-23-38(34)51-45(40)44-41(42(39)47)33-18-8-12-22-37(33)50(44)30-26-24-29(25-27-30)46-48-36-21-11-7-17-32(36)43(49-46)28-14-4-3-5-15-28;1-39(2)28-15-7-3-12-24(28)33-34-26-14-6-10-18-32(26)42-38(34)37-35(36(33)39)25-13-4-8-16-29(25)40(37)22-19-20-31-27(21-22)23-11-5-9-17-30(23)41-31;1-39(2)30-17-9-6-14-27(30)33-34-29-16-8-11-19-32(29)41-38(34)37-35(36(33)39)28-15-7-10-18-31(28)40(37)26-22-20-25(21-23-26)24-12-4-3-5-13-24/h3-27H,1-2H3;3-27H,1-2H3;3-21H,1-2H3;3-23H,1-2H3
• InChIKey: BFCKULPUCJJSPE-UHFFFAOYSA-N
• XLogP: 47.73
• TPSA: 121.10 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2489.16
LogP ≤ 5	47.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 18-dibenzofuran-2-yl-9,9-dimethyl-21-thia-18-azaheptacyclo[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;9,9-dimethyl-18-(4-phenylphenyl)-21-thia-18-azaheptacyclo[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;9,9-dimethyl-18-[4-(4-phenylquinazolin-2-yl)phenyl]-21-thia-18-azaheptacyclo[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-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[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-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 157329370) is 18-dibenzofuran-2-yl-9,9-dimethyl-21-thia-18-azaheptacyclo[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;9,9-dimethyl-18-(4-phenylphenyl)-21-thia-18-azaheptacyclo[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;9,9-dimethyl-18-[4-(4-phenylquinazolin-2-yl)phenyl]-21-thia-18-azaheptacyclo[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-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[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-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 18-dibenzofuran-2-yl-9,9-dimethyl-21-thia-18-azaheptacyclo[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;9,9-dimethyl-18-(4-phenylphenyl)-21-thia-18-azaheptacyclo[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;9,9-dimethyl-18-[4-(4-phenylquinazolin-2-yl)phenyl]-21-thia-18-azaheptacyclo[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-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[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-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is CC1(C)c2ccccc2-c2c1c1c3ccccc3n(-c3ccc(-c4ccccc4)cc3)c1c1sc3ccccc3c21.CC1(C)c2ccccc2-c2c1c1c3ccccc3n(-c3ccc(-c4nc(-c5ccccc5)c5ccccc5n4)cc3)c1c1sc3ccccc3c21.CC1(C)c2ccccc2-c2c1c1c3ccccc3n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(C#N)cc5)n4)cc3)c1c1sc3ccccc3c21.CC1(C)c2ccccc2-c2c1c1c3ccccc3n(-c3ccc4oc5ccccc5c4c3)c1c1sc3ccccc3c21.

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

The InChIKey is BFCKULPUCJJSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5S.C47H31N3S.C39H25NOS.C39H27NS/c1-49(2)37-17-9-6-14-34(37)40-41-36-16-8-11-19-39(36)55-45(41)44-42(43(40)49)35-15-7-10-18-38(35)54(44)33-26-24-32(25-27-33)48-52-46(30-12-4-3-5-13-30)51-47(53-48)31-22-20-29(28-50)21-23-31;1-47(2)35-20-10-6-16-31(35)39-40-34-19-9-13-23-38(34)51-45(40)44-41(42(39)47)33-18-8-12-22-37(33)50(44)30-26-24-29(25-27-30)46-48-36-21-11-7-17-32(36)43(49-46)28-14-4-3-5-15-28;1-39(2)28-15-7-3-12-24(28)33-34-26-14-6-10-18-32(26)42-38(34)37-35(36(33)39)25-13-4-8-16-29(25)40(37)22-19-20-31-27(21-22)23-11-5-9-17-30(23)41-31;1-39(2)30-17-9-6-14-27(30)33-34-29-16-8-11-19-32(29)41-38(34)37-35(36(33)39)28-15-7-10-18-31(28)40(37)26-22-20-25(21-23-26)24-12-4-3-5-13-24/h3-27H,1-2H3;3-27H,1-2H3;3-21H,1-2H3;3-23H,1-2H3.

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

18-dibenzofuran-2-yl-9,9-dimethyl-21-thia-18-azaheptacyclo[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;9,9-dimethyl-18-(4-phenylphenyl)-21-thia-18-azaheptacyclo[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;9,9-dimethyl-18-[4-(4-phenylquinazolin-2-yl)phenyl]-21-thia-18-azaheptacyclo[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-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[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-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 2489.16 g/mol, XLogP of 47.73, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 18-dibenzofuran-2-yl-9,9-dimethyl-21-thia-18-azaheptacyclo[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;9,9-dimethyl-18-(4-phenylphenyl)-21-thia-18-azaheptacyclo[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;9,9-dimethyl-18-[4-(4-phenylquinazolin-2-yl)phenyl]-21-thia-18-azaheptacyclo[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-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[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-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 157329370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).