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

C58H34F2N6O — CID 166583016

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

5-[3-[12-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-5-phenylphenyl]-2-phenyl-1,3-benzoxazole (PubChem CID 166583016) has the molecular formula C58H34F2N6O and a molecular weight of 868.95 g/mol. Its IUPAC name is 5-[3-[12-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-5-phenylphenyl]-2-phenyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 5-[3-[12-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-5-phenylphenyl]-2-phenyl-1,3-benzoxazole
• PubChem CID: 166583016
• Molecular Formula: C58H34F2N6O
• Molecular Weight: 868.95 g/mol
• Exact Mass: 868.28
• IUPAC Name: 5-[3-[12-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-5-phenylphenyl]-2-phenyl-1,3-benzoxazole
• SMILES: Fc1ccc(-c2nc(-c3ccc(F)cc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cc(-c7ccccc7)cc(-c7ccc8oc(-c9ccccc9)nc8c7)c6)c5c43)n2)cc1
• InChI: InChI=1S/C58H34F2N6O/c59-42-24-19-36(20-25-42)55-62-56(37-21-26-43(60)27-22-37)64-58(63-55)66-51-18-10-8-16-46(51)48-29-28-47-45-15-7-9-17-50(45)65(53(47)54(48)66)44-32-40(35-11-3-1-4-12-35)31-41(33-44)39-23-30-52-49(34-39)61-57(67-52)38-13-5-2-6-14-38/h1-34H
• InChIKey: JSUVPCMCJGTHOK-UHFFFAOYSA-N
• XLogP: 14.82
• TPSA: 74.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.95
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[3-[12-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-5-phenylphenyl]-2-phenyl-1,3-benzoxazole (CID 166583016) is 5-[3-[12-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-5-phenylphenyl]-2-phenyl-1,3-benzoxazole.

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

The canonical SMILES for 5-[3-[12-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-5-phenylphenyl]-2-phenyl-1,3-benzoxazole is Fc1ccc(-c2nc(-c3ccc(F)cc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cc(-c7ccccc7)cc(-c7ccc8oc(-c9ccccc9)nc8c7)c6)c5c43)n2)cc1.

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

The InChIKey is JSUVPCMCJGTHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34F2N6O/c59-42-24-19-36(20-25-42)55-62-56(37-21-26-43(60)27-22-37)64-58(63-55)66-51-18-10-8-16-46(51)48-29-28-47-45-15-7-9-17-50(45)65(53(47)54(48)66)44-32-40(35-11-3-1-4-12-35)31-41(33-44)39-23-30-52-49(34-39)61-57(67-52)38-13-5-2-6-14-38/h1-34H.

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

5-[3-[12-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-5-phenylphenyl]-2-phenyl-1,3-benzoxazole has a molecular weight of 868.95 g/mol, XLogP of 14.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[12-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-5-phenylphenyl]-2-phenyl-1,3-benzoxazole is sourced from PubChem (CID 166583016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).