28-(2,4-diphenylpyrimidin-5-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

C131H78N10S3 — CID 158659137

About 28-(2,4-diphenylpyrimidin-5-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

28-(2,4-diphenylpyrimidin-5-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 158659137) has the molecular formula C131H78N10S3 and a molecular weight of 1888.34 g/mol. Its IUPAC name is 28-(2,4-diphenylpyrimidin-5-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 28-(2,4-diphenylpyrimidin-5-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• PubChem CID: 158659137
• Molecular Formula: C131H78N10S3
• Molecular Weight: 1888.34 g/mol
• Exact Mass: 1886.56
• IUPAC Name: 28-(2,4-diphenylpyrimidin-5-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• SMILES: c1ccc(-c2cc(-n3c4c5ccccc5ccc4c4c5ccccc5c5c6ccccc6sc5c43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5c6ccccc6ccc5c5c6ccccc6c6c7ccccc7sc6c54)cc3)n2)cc1.c1ccc(-c2ncc(-n3c4c5ccccc5ccc4c4c5ccccc5c5c6ccccc6sc5c43)c(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C47H28N4S.2C42H25N3S/c1-3-14-30(15-4-1)45-48-46(31-16-5-2-6-17-31)50-47(49-45)32-23-26-33(27-24-32)51-42-34-18-8-7-13-29(34)25-28-38(42)40-35-19-9-10-20-36(35)41-37-21-11-12-22-39(37)52-44(41)43(40)51;1-3-14-27(15-4-1)38-34(25-43-42(44-38)28-16-5-2-6-17-28)45-39-29-18-8-7-13-26(29)23-24-33(39)36-30-19-9-10-20-31(30)37-32-21-11-12-22-35(32)46-41(37)40(36)45;1-3-14-27(15-4-1)34-25-36(44-42(43-34)28-16-5-2-6-17-28)45-39-29-18-8-7-13-26(29)23-24-33(39)37-30-19-9-10-20-31(30)38-32-21-11-12-22-35(32)46-41(38)40(37)45/h1-28H;2*1-25H
• InChIKey: ICNKZKXERXRWBI-UHFFFAOYSA-N
• XLogP: 35.81
• TPSA: 105.02 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1888.34
LogP ≤ 5	35.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 28-(2,4-diphenylpyrimidin-5-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The IUPAC name of 28-(2,4-diphenylpyrimidin-5-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (CID 158659137) is 28-(2,4-diphenylpyrimidin-5-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

What is the SMILES notation for 28-(2,4-diphenylpyrimidin-5-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The canonical SMILES for 28-(2,4-diphenylpyrimidin-5-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is c1ccc(-c2cc(-n3c4c5ccccc5ccc4c4c5ccccc5c5c6ccccc6sc5c43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5c6ccccc6ccc5c5c6ccccc6c6c7ccccc7sc6c54)cc3)n2)cc1.c1ccc(-c2ncc(-n3c4c5ccccc5ccc4c4c5ccccc5c5c6ccccc6sc5c43)c(-c3ccccc3)n2)cc1.

What is the InChIKey of 28-(2,4-diphenylpyrimidin-5-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The InChIKey is ICNKZKXERXRWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4S.2C42H25N3S/c1-3-14-30(15-4-1)45-48-46(31-16-5-2-6-17-31)50-47(49-45)32-23-26-33(27-24-32)51-42-34-18-8-7-13-29(34)25-28-38(42)40-35-19-9-10-20-36(35)41-37-21-11-12-22-39(37)52-44(41)43(40)51;1-3-14-27(15-4-1)38-34(25-43-42(44-38)28-16-5-2-6-17-28)45-39-29-18-8-7-13-26(29)23-24-33(39)36-30-19-9-10-20-31(30)37-32-21-11-12-22-35(32)46-41(37)40(36)45;1-3-14-27(15-4-1)34-25-36(44-42(43-34)28-16-5-2-6-17-28)45-39-29-18-8-7-13-26(29)23-24-33(39)37-30-19-9-10-20-31(30)38-32-21-11-12-22-35(32)46-41(38)40(37)45/h1-28H;2*1-25H.

What are the key properties of 28-(2,4-diphenylpyrimidin-5-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

28-(2,4-diphenylpyrimidin-5-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 1888.34 g/mol, XLogP of 35.81, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 28-(2,4-diphenylpyrimidin-5-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 158659137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).