11-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole

C61H39N7 — CID 169036862

About 11-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole

11-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole (PubChem CID 169036862) has the molecular formula C61H39N7 and a molecular weight of 870.03 g/mol. Its IUPAC name is 11-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 11-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
• PubChem CID: 169036862
• Molecular Formula: C61H39N7
• Molecular Weight: 870.03 g/mol
• Exact Mass: 869.33
• IUPAC Name: 11-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7cccc(-c8cc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c6c54)n3)cc2)cc1
• InChI: InChI=1S/C61H39N7/c1-5-18-40(19-6-1)41-32-34-45(35-33-41)60-64-59(44-24-11-4-12-25-44)65-61(66-60)68-55-31-16-14-29-49(55)51-37-36-50-48-28-13-15-30-54(48)67(56(50)57(51)68)47-27-17-26-46(38-47)53-39-52(42-20-7-2-8-21-42)62-58(63-53)43-22-9-3-10-23-43/h1-39H
• InChIKey: KTRAZWDXPYZGLR-UHFFFAOYSA-N
• XLogP: 14.86
• TPSA: 74.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.03
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 11-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole?

The IUPAC name of 11-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole (CID 169036862) is 11-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole.

What is the SMILES notation for 11-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole?

The canonical SMILES for 11-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7cccc(-c8cc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c6c54)n3)cc2)cc1.

What is the InChIKey of 11-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole?

The InChIKey is KTRAZWDXPYZGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N7/c1-5-18-40(19-6-1)41-32-34-45(35-33-41)60-64-59(44-24-11-4-12-25-44)65-61(66-60)68-55-31-16-14-29-49(55)51-37-36-50-48-28-13-15-30-54(48)67(56(50)57(51)68)47-27-17-26-46(38-47)53-39-52(42-20-7-2-8-21-42)62-58(63-53)43-22-9-3-10-23-43/h1-39H.

What are the key properties of 11-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole?

11-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole has a molecular weight of 870.03 g/mol, XLogP of 14.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole is sourced from PubChem (CID 169036862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).