20-[4-dibenzofuran-1-yl-5,6-bis(ethenyl)pyrimidin-2-yl]-4,5-bis(ethenyl)-3-thia-18,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaene;ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene

C78H52N8OS2 — CID 142304851

About 20-[4-dibenzofuran-1-yl-5,6-bis(ethenyl)pyrimidin-2-yl]-4,5-bis(ethenyl)-3-thia-18,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaene;ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene

20-[4-dibenzofuran-1-yl-5,6-bis(ethenyl)pyrimidin-2-yl]-4,5-bis(ethenyl)-3-thia-18,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaene;ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene (PubChem CID 142304851) has the molecular formula C78H52N8OS2 and a molecular weight of 1181.46 g/mol. Its IUPAC name is 20-[4-dibenzofuran-1-yl-5,6-bis(ethenyl)pyrimidin-2-yl]-4,5-bis(ethenyl)-3-thia-18,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaene;ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene.

Molecular Properties

• Compound Name: 20-[4-dibenzofuran-1-yl-5,6-bis(ethenyl)pyrimidin-2-yl]-4,5-bis(ethenyl)-3-thia-18,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaene;ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
• PubChem CID: 142304851
• Molecular Formula: C78H52N8OS2
• Molecular Weight: 1181.46 g/mol
• Exact Mass: 1180.37
• IUPAC Name: 20-[4-dibenzofuran-1-yl-5,6-bis(ethenyl)pyrimidin-2-yl]-4,5-bis(ethenyl)-3-thia-18,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaene;ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
• SMILES: C=Cc1nc(-n2c3ncccc3c3c4ccccc4c4c(C=C)c(C=C)sc4c32)nc(-c2cccc3oc4ccccc4c23)c1C=C.CC.c1ccc(-c2nc(-n3c4ncccc4c4c5ccccc5c5c6ccccc6sc5c43)nc3ccccc23)cc1
• InChI: InChI=1S/C41H26N4OS.C35H20N4S.C2H6/c1-5-23-30(7-3)43-41(44-37(23)28-18-13-21-32-34(28)27-17-11-12-20-31(27)46-32)45-38-35(29-19-14-22-42-40(29)45)25-15-9-10-16-26(25)36-24(6-2)33(8-4)47-39(36)38;1-2-11-21(12-3-1)31-24-15-6-8-18-27(24)37-35(38-31)39-32-29(26-17-10-20-36-34(26)39)22-13-4-5-14-23(22)30-25-16-7-9-19-28(25)40-33(30)32;1-2/h5-22H,1-4H2;1-20H;1-2H3
• InChIKey: KVNKWHNXHMOHKG-UHFFFAOYSA-N
• XLogP: 21.81
• TPSA: 100.34 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.46
LogP ≤ 5	21.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 20-[4-dibenzofuran-1-yl-5,6-bis(ethenyl)pyrimidin-2-yl]-4,5-bis(ethenyl)-3-thia-18,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaene;ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?

The IUPAC name of 20-[4-dibenzofuran-1-yl-5,6-bis(ethenyl)pyrimidin-2-yl]-4,5-bis(ethenyl)-3-thia-18,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaene;ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene (CID 142304851) is 20-[4-dibenzofuran-1-yl-5,6-bis(ethenyl)pyrimidin-2-yl]-4,5-bis(ethenyl)-3-thia-18,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaene;ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene.

What is the SMILES notation for 20-[4-dibenzofuran-1-yl-5,6-bis(ethenyl)pyrimidin-2-yl]-4,5-bis(ethenyl)-3-thia-18,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaene;ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?

The canonical SMILES for 20-[4-dibenzofuran-1-yl-5,6-bis(ethenyl)pyrimidin-2-yl]-4,5-bis(ethenyl)-3-thia-18,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaene;ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene is C=Cc1nc(-n2c3ncccc3c3c4ccccc4c4c(C=C)c(C=C)sc4c32)nc(-c2cccc3oc4ccccc4c23)c1C=C.CC.c1ccc(-c2nc(-n3c4ncccc4c4c5ccccc5c5c6ccccc6sc5c43)nc3ccccc23)cc1.

What is the InChIKey of 20-[4-dibenzofuran-1-yl-5,6-bis(ethenyl)pyrimidin-2-yl]-4,5-bis(ethenyl)-3-thia-18,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaene;ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?

The InChIKey is KVNKWHNXHMOHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N4OS.C35H20N4S.C2H6/c1-5-23-30(7-3)43-41(44-37(23)28-18-13-21-32-34(28)27-17-11-12-20-31(27)46-32)45-38-35(29-19-14-22-42-40(29)45)25-15-9-10-16-26(25)36-24(6-2)33(8-4)47-39(36)38;1-2-11-21(12-3-1)31-24-15-6-8-18-27(24)37-35(38-31)39-32-29(26-17-10-20-36-34(26)39)22-13-4-5-14-23(22)30-25-16-7-9-19-28(25)40-33(30)32;1-2/h5-22H,1-4H2;1-20H;1-2H3.

What are the key properties of 20-[4-dibenzofuran-1-yl-5,6-bis(ethenyl)pyrimidin-2-yl]-4,5-bis(ethenyl)-3-thia-18,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaene;ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?

20-[4-dibenzofuran-1-yl-5,6-bis(ethenyl)pyrimidin-2-yl]-4,5-bis(ethenyl)-3-thia-18,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaene;ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene has a molecular weight of 1181.46 g/mol, XLogP of 21.81, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[4-dibenzofuran-1-yl-5,6-bis(ethenyl)pyrimidin-2-yl]-4,5-bis(ethenyl)-3-thia-18,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaene;ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 142304851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).