2-(4-cyclohexa-2,4-dien-1-ylphenyl)-5-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole

C58H38N6O — CID 174274394

About 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-5-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole

2-(4-cyclohexa-2,4-dien-1-ylphenyl)-5-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole (PubChem CID 174274394) has the molecular formula C58H38N6O and a molecular weight of 834.98 g/mol. Its IUPAC name is 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-5-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-5-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole
• PubChem CID: 174274394
• Molecular Formula: C58H38N6O
• Molecular Weight: 834.98 g/mol
• Exact Mass: 834.31
• IUPAC Name: 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-5-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole
• SMILES: C1=CCC(c2ccc(-c3nc4cc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8nc(-c9ccccc9)nc(-c9cccc(-c%10ccccc%10)c9)n8)c7c65)ccc4o3)cc2)C=C1
• InChI: InChI=1S/C58H38N6O/c1-4-15-37(16-5-1)39-27-29-41(30-28-39)57-59-49-36-44(31-34-52(49)65-57)63-50-25-12-10-23-45(50)47-32-33-48-46-24-11-13-26-51(46)64(54(48)53(47)63)58-61-55(40-19-8-3-9-20-40)60-56(62-58)43-22-14-21-42(35-43)38-17-6-2-7-18-38/h1-15,17-37H,16H2
• InChIKey: KLDBKCBJLFZMKJ-UHFFFAOYSA-N
• XLogP: 14.47
• TPSA: 74.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.98
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-5-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole (CID 174274394) is 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-5-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole.

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

The canonical SMILES for 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-5-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole is C1=CCC(c2ccc(-c3nc4cc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8nc(-c9ccccc9)nc(-c9cccc(-c%10ccccc%10)c9)n8)c7c65)ccc4o3)cc2)C=C1.

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

The InChIKey is KLDBKCBJLFZMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N6O/c1-4-15-37(16-5-1)39-27-29-41(30-28-39)57-59-49-36-44(31-34-52(49)65-57)63-50-25-12-10-23-45(50)47-32-33-48-46-24-11-13-26-51(46)64(54(48)53(47)63)58-61-55(40-19-8-3-9-20-40)60-56(62-58)43-22-14-21-42(35-43)38-17-6-2-7-18-38/h1-15,17-37H,16H2.

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

2-(4-cyclohexa-2,4-dien-1-ylphenyl)-5-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole has a molecular weight of 834.98 g/mol, XLogP of 14.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-5-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole is sourced from PubChem (CID 174274394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).