11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole

C110H68N12OS — CID 163480042

About 11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole

11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole (PubChem CID 163480042) has the molecular formula C110H68N12OS and a molecular weight of 1605.90 g/mol. Its IUPAC name is 11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

• Compound Name: 11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
• PubChem CID: 163480042
• Molecular Formula: C110H68N12OS
• Molecular Weight: 1605.90 g/mol
• Exact Mass: 1604.54
• IUPAC Name: 11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
• SMILES: c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)n2)cc1
• InChI: InChI=1S/C55H34N6O.C55H34N6S/c1-5-17-35(18-6-1)45-34-46(57-52(56-45)36-19-7-2-8-20-36)39-29-30-48(44(31-39)55-59-53(37-21-9-3-10-22-37)58-54(60-55)38-23-11-4-12-24-38)61-47-27-15-13-25-40(47)42-33-51-43(32-49(42)61)41-26-14-16-28-50(41)62-51;1-5-17-35(18-6-1)45-34-46(36-19-7-2-8-20-36)57-54(56-45)39-29-30-48(44(31-39)55-59-52(37-21-9-3-10-22-37)58-53(60-55)38-23-11-4-12-24-38)61-47-27-15-13-25-40(47)42-33-51-43(32-49(42)61)41-26-14-16-28-50(41)62-51/h2*1-34H
• InChIKey: CDTONRUXWRCAOW-UHFFFAOYSA-N
• XLogP: 27.79
• TPSA: 151.90 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1605.90
LogP ≤ 5	27.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole?

The IUPAC name of 11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole (CID 163480042) is 11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole.

What is the SMILES notation for 11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole?

The canonical SMILES for 11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole is c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)n2)cc1.

What is the InChIKey of 11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole?

The InChIKey is CDTONRUXWRCAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N6O.C55H34N6S/c1-5-17-35(18-6-1)45-34-46(57-52(56-45)36-19-7-2-8-20-36)39-29-30-48(44(31-39)55-59-53(37-21-9-3-10-22-37)58-54(60-55)38-23-11-4-12-24-38)61-47-27-15-13-25-40(47)42-33-51-43(32-49(42)61)41-26-14-16-28-50(41)62-51;1-5-17-35(18-6-1)45-34-46(36-19-7-2-8-20-36)57-54(56-45)39-29-30-48(44(31-39)55-59-52(37-21-9-3-10-22-37)58-53(60-55)38-23-11-4-12-24-38)61-47-27-15-13-25-40(47)42-33-51-43(32-49(42)61)41-26-14-16-28-50(41)62-51/h2*1-34H.

What are the key properties of 11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole?

11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 1605.90 g/mol, XLogP of 27.79, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 163480042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).