12-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-6-(11H-indolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole

C57H37N7 — CID 130185260

About 12-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-6-(11H-indolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole

12-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-6-(11H-indolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole (PubChem CID 130185260) has the molecular formula C57H37N7 and a molecular weight of 819.97 g/mol. Its IUPAC name is 12-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-6-(11H-indolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-6-(11H-indolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
• PubChem CID: 130185260
• Molecular Formula: C57H37N7
• Molecular Weight: 819.97 g/mol
• Exact Mass: 819.31
• IUPAC Name: 12-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-6-(11H-indolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
• SMILES: C1=CC(c2ccc(-c3nc(-n4c5ccccc5c5ccc6c7ccccc7[nH]c6c54)nc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)n3)cc2)=CCC1
• InChI: InChI=1S/C57H37N7/c1-3-15-35(16-4-1)36-27-29-37(30-28-36)55-59-56(63-49-25-13-9-20-40(49)44-32-31-43-39-19-7-11-23-47(39)58-51(43)52(44)63)61-57(60-55)64-50-26-14-10-22-42(50)46-34-33-45-41-21-8-12-24-48(41)62(53(45)54(46)64)38-17-5-2-6-18-38/h2-3,5-34,58H,1,4H2
• InChIKey: PKMQBRNCDIYPCJ-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 69.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.97
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-6-(11H-indolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole?

The IUPAC name of 12-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-6-(11H-indolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole (CID 130185260) is 12-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-6-(11H-indolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole.

What is the SMILES notation for 12-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-6-(11H-indolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole?

The canonical SMILES for 12-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-6-(11H-indolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole is C1=CC(c2ccc(-c3nc(-n4c5ccccc5c5ccc6c7ccccc7[nH]c6c54)nc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)n3)cc2)=CCC1.

What is the InChIKey of 12-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-6-(11H-indolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole?

The InChIKey is PKMQBRNCDIYPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N7/c1-3-15-35(16-4-1)36-27-29-37(30-28-36)55-59-56(63-49-25-13-9-20-40(49)44-32-31-43-39-19-7-11-23-47(39)58-51(43)52(44)63)61-57(60-55)64-50-26-14-10-22-42(50)46-34-33-45-41-21-8-12-24-48(41)62(53(45)54(46)64)38-17-5-2-6-18-38/h2-3,5-34,58H,1,4H2.

What are the key properties of 12-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-6-(11H-indolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole?

12-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-6-(11H-indolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole has a molecular weight of 819.97 g/mol, XLogP of 14.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-6-(11H-indolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole is sourced from PubChem (CID 130185260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).