7-[4-(3-fluorophenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole

C46H27FN6O — CID 166583385

IUPAC7-[4-(3-fluorophenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole
SMILESFc1cccc(-c2nc(-c3cccc4nc(-c5ccccc5)oc34)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)c1
InChIInChI=1S/C46H27FN6O/c47-30-16-11-15-29(27-30)43-49-44(36-21-12-22-37-42(36)54-45(48-37)28-13-3-1-4-14-28)51-46(50-43)53-39-24-10-8-20-33(39)35-26-25-34-32-19-7-9-23-38(32)52(40(34)41(35)53)31-17-5-2-6-18-31/h1-27H
InChIKeyJCLQHUMINRSEFL-UHFFFAOYSA-N
MW698.76 g/mol
LogP11.35
Rot. Bonds5

About 7-[4-(3-fluorophenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole

7-[4-(3-fluorophenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole (PubChem CID 166583385) has the molecular formula C46H27FN6O and a molecular weight of 698.76 g/mol. Its IUPAC name is 7-[4-(3-fluorophenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name7-[4-(3-fluorophenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole
PubChem CID166583385
Molecular FormulaC46H27FN6O
Molecular Weight698.76 g/mol
Exact Mass698.22
IUPAC Name7-[4-(3-fluorophenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole
SMILESFc1cccc(-c2nc(-c3cccc4nc(-c5ccccc5)oc34)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)c1
InChIInChI=1S/C46H27FN6O/c47-30-16-11-15-29(27-30)43-49-44(36-21-12-22-37-42(36)54-45(48-37)28-13-3-1-4-14-28)51-46(50-43)53-39-24-10-8-20-33(39)35-26-25-34-32-19-7-9-23-38(32)52(40(34)41(35)53)31-17-5-2-6-18-31/h1-27H
InChIKeyJCLQHUMINRSEFL-UHFFFAOYSA-N
XLogP11.35
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.76
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-fluorophenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole?
The IUPAC name of 7-[4-(3-fluorophenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole (CID 166583385) is 7-[4-(3-fluorophenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole.
What is the SMILES notation for 7-[4-(3-fluorophenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole?
The canonical SMILES for 7-[4-(3-fluorophenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole is Fc1cccc(-c2nc(-c3cccc4nc(-c5ccccc5)oc34)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)c1.
What is the InChIKey of 7-[4-(3-fluorophenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole?
The InChIKey is JCLQHUMINRSEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27FN6O/c47-30-16-11-15-29(27-30)43-49-44(36-21-12-22-37-42(36)54-45(48-37)28-13-3-1-4-14-28)51-46(50-43)53-39-24-10-8-20-33(39)35-26-25-34-32-19-7-9-23-38(32)52(40(34)41(35)53)31-17-5-2-6-18-31/h1-27H.
What are the key properties of 7-[4-(3-fluorophenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole?
7-[4-(3-fluorophenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole has a molecular weight of 698.76 g/mol, XLogP of 11.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-fluorophenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole is sourced from PubChem (CID 166583385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).