5-(4,6-diphenylpyrimidin-2-yl)-2-phenyl-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile;4-(4,6-diphenylpyrimidin-2-yl)-6-spiro[indeno[1,2-b]carbazole-11,9'-xanthene]-5-ylbenzene-1,3-dicarbonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile

C128H72N20O — CID 158320048

About 5-(4,6-diphenylpyrimidin-2-yl)-2-phenyl-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile;4-(4,6-diphenylpyrimidin-2-yl)-6-spiro[indeno[1,2-b]carbazole-11,9'-xanthene]-5-ylbenzene-1,3-dicarbonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile

5-(4,6-diphenylpyrimidin-2-yl)-2-phenyl-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile;4-(4,6-diphenylpyrimidin-2-yl)-6-spiro[indeno[1,2-b]carbazole-11,9'-xanthene]-5-ylbenzene-1,3-dicarbonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile (PubChem CID 158320048) has the molecular formula C128H72N20O and a molecular weight of 1906.12 g/mol. Its IUPAC name is 5-(4,6-diphenylpyrimidin-2-yl)-2-phenyl-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile;4-(4,6-diphenylpyrimidin-2-yl)-6-spiro[indeno[1,2-b]carbazole-11,9'-xanthene]-5-ylbenzene-1,3-dicarbonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-(4,6-diphenylpyrimidin-2-yl)-2-phenyl-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile;4-(4,6-diphenylpyrimidin-2-yl)-6-spiro[indeno[1,2-b]carbazole-11,9'-xanthene]-5-ylbenzene-1,3-dicarbonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile
• PubChem CID: 158320048
• Molecular Formula: C128H72N20O
• Molecular Weight: 1906.12 g/mol
• Exact Mass: 1904.62
• IUPAC Name: 5-(4,6-diphenylpyrimidin-2-yl)-2-phenyl-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile;4-(4,6-diphenylpyrimidin-2-yl)-6-spiro[indeno[1,2-b]carbazole-11,9'-xanthene]-5-ylbenzene-1,3-dicarbonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(-n2c3cnccc3c3ccncc32)c(C#N)c1-c1ccccc1.N#Cc1cc(C#N)c(-n2c3ccccc3c3cc4c(cc32)-c2ccccc2C42c3ccccc3Oc3ccccc32)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.N#Cc1cc(C#N)c(-n2c3cnccc3c3ccncc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C55H31N5O.C40H23N7.C33H18N8/c56-32-36-27-37(33-57)50(29-40(36)54-58-47(34-15-3-1-4-16-34)31-48(59-54)35-17-5-2-6-18-35)60-49-24-12-8-20-39(49)42-28-46-41(30-51(42)60)38-19-7-9-21-43(38)55(46)44-22-10-13-25-52(44)61-53-26-14-11-23-45(53)55;41-22-29-20-32(40-45-34(26-10-4-1-5-11-26)21-35(46-40)27-12-6-2-7-13-27)39(33(23-42)38(29)28-14-8-3-9-15-28)47-36-24-43-18-16-30(36)31-17-19-44-25-37(31)47;34-17-21-15-24(18-35)30(41-28-19-36-13-11-25(28)26-12-14-37-20-29(26)41)27(16-21)33-39-31(22-7-3-1-4-8-22)38-32(40-33)23-9-5-2-6-10-23/h1-31H;1-21,24-25H;1-16,19-20H
• InChIKey: GOSTZTOYDANMIW-UHFFFAOYSA-N
• XLogP: 28.06
• TPSA: 308.55 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1906.12
LogP ≤ 5	28.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diphenylpyrimidin-2-yl)-2-phenyl-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile;4-(4,6-diphenylpyrimidin-2-yl)-6-spiro[indeno[1,2-b]carbazole-11,9'-xanthene]-5-ylbenzene-1,3-dicarbonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile?

The IUPAC name of 5-(4,6-diphenylpyrimidin-2-yl)-2-phenyl-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile;4-(4,6-diphenylpyrimidin-2-yl)-6-spiro[indeno[1,2-b]carbazole-11,9'-xanthene]-5-ylbenzene-1,3-dicarbonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile (CID 158320048) is 5-(4,6-diphenylpyrimidin-2-yl)-2-phenyl-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile;4-(4,6-diphenylpyrimidin-2-yl)-6-spiro[indeno[1,2-b]carbazole-11,9'-xanthene]-5-ylbenzene-1,3-dicarbonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-(4,6-diphenylpyrimidin-2-yl)-2-phenyl-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile;4-(4,6-diphenylpyrimidin-2-yl)-6-spiro[indeno[1,2-b]carbazole-11,9'-xanthene]-5-ylbenzene-1,3-dicarbonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-(4,6-diphenylpyrimidin-2-yl)-2-phenyl-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile;4-(4,6-diphenylpyrimidin-2-yl)-6-spiro[indeno[1,2-b]carbazole-11,9'-xanthene]-5-ylbenzene-1,3-dicarbonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile is N#Cc1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(-n2c3cnccc3c3ccncc32)c(C#N)c1-c1ccccc1.N#Cc1cc(C#N)c(-n2c3ccccc3c3cc4c(cc32)-c2ccccc2C42c3ccccc3Oc3ccccc32)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.N#Cc1cc(C#N)c(-n2c3cnccc3c3ccncc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

What is the InChIKey of 5-(4,6-diphenylpyrimidin-2-yl)-2-phenyl-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile;4-(4,6-diphenylpyrimidin-2-yl)-6-spiro[indeno[1,2-b]carbazole-11,9'-xanthene]-5-ylbenzene-1,3-dicarbonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile?

The InChIKey is GOSTZTOYDANMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H31N5O.C40H23N7.C33H18N8/c56-32-36-27-37(33-57)50(29-40(36)54-58-47(34-15-3-1-4-16-34)31-48(59-54)35-17-5-2-6-18-35)60-49-24-12-8-20-39(49)42-28-46-41(30-51(42)60)38-19-7-9-21-43(38)55(46)44-22-10-13-25-52(44)61-53-26-14-11-23-45(53)55;41-22-29-20-32(40-45-34(26-10-4-1-5-11-26)21-35(46-40)27-12-6-2-7-13-27)39(33(23-42)38(29)28-14-8-3-9-15-28)47-36-24-43-18-16-30(36)31-17-19-44-25-37(31)47;34-17-21-15-24(18-35)30(41-28-19-36-13-11-25(28)26-12-14-37-20-29(26)41)27(16-21)33-39-31(22-7-3-1-4-8-22)38-32(40-33)23-9-5-2-6-10-23/h1-31H;1-21,24-25H;1-16,19-20H.

What are the key properties of 5-(4,6-diphenylpyrimidin-2-yl)-2-phenyl-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile;4-(4,6-diphenylpyrimidin-2-yl)-6-spiro[indeno[1,2-b]carbazole-11,9'-xanthene]-5-ylbenzene-1,3-dicarbonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile?

5-(4,6-diphenylpyrimidin-2-yl)-2-phenyl-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile;4-(4,6-diphenylpyrimidin-2-yl)-6-spiro[indeno[1,2-b]carbazole-11,9'-xanthene]-5-ylbenzene-1,3-dicarbonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile has a molecular weight of 1906.12 g/mol, XLogP of 28.06, 13 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,6-diphenylpyrimidin-2-yl)-2-phenyl-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile;4-(4,6-diphenylpyrimidin-2-yl)-6-spiro[indeno[1,2-b]carbazole-11,9'-xanthene]-5-ylbenzene-1,3-dicarbonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 158320048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).