2-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-12-yl]-6-fluoro-1,3-benzoxazole

C40H23FN6O — CID 166583228

IUPAC2-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-12-yl]-6-fluoro-1,3-benzoxazole
SMILESFc1ccc2nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c43)oc2c1
InChIInChI=1S/C40H23FN6O/c41-26-19-22-31-34(23-26)48-40(42-31)47-33-18-10-8-16-28(33)30-21-20-29-27-15-7-9-17-32(27)46(35(29)36(30)47)39-44-37(24-11-3-1-4-12-24)43-38(45-39)25-13-5-2-6-14-25/h1-23H
InChIKeyWXVWPNLOTXRGCT-UHFFFAOYSA-N
MW622.66 g/mol
LogP9.68
Rot. Bonds4

About 2-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-12-yl]-6-fluoro-1,3-benzoxazole

2-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-12-yl]-6-fluoro-1,3-benzoxazole (PubChem CID 166583228) has the molecular formula C40H23FN6O and a molecular weight of 622.66 g/mol. Its IUPAC name is 2-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-12-yl]-6-fluoro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-12-yl]-6-fluoro-1,3-benzoxazole
PubChem CID166583228
Molecular FormulaC40H23FN6O
Molecular Weight622.66 g/mol
Exact Mass622.19
IUPAC Name2-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-12-yl]-6-fluoro-1,3-benzoxazole
SMILESFc1ccc2nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c43)oc2c1
InChIInChI=1S/C40H23FN6O/c41-26-19-22-31-34(23-26)48-40(42-31)47-33-18-10-8-16-28(33)30-21-20-29-27-15-7-9-17-32(27)46(35(29)36(30)47)39-44-37(24-11-3-1-4-12-24)43-38(45-39)25-13-5-2-6-14-25/h1-23H
InChIKeyWXVWPNLOTXRGCT-UHFFFAOYSA-N
XLogP9.68
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.66
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-12-yl]-6-fluoro-1,3-benzoxazole?
The IUPAC name of 2-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-12-yl]-6-fluoro-1,3-benzoxazole (CID 166583228) is 2-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-12-yl]-6-fluoro-1,3-benzoxazole.
What is the SMILES notation for 2-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-12-yl]-6-fluoro-1,3-benzoxazole?
The canonical SMILES for 2-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-12-yl]-6-fluoro-1,3-benzoxazole is Fc1ccc2nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c43)oc2c1.
What is the InChIKey of 2-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-12-yl]-6-fluoro-1,3-benzoxazole?
The InChIKey is WXVWPNLOTXRGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23FN6O/c41-26-19-22-31-34(23-26)48-40(42-31)47-33-18-10-8-16-28(33)30-21-20-29-27-15-7-9-17-32(27)46(35(29)36(30)47)39-44-37(24-11-3-1-4-12-24)43-38(45-39)25-13-5-2-6-14-25/h1-23H.
What are the key properties of 2-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-12-yl]-6-fluoro-1,3-benzoxazole?
2-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-12-yl]-6-fluoro-1,3-benzoxazole has a molecular weight of 622.66 g/mol, XLogP of 9.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-12-yl]-6-fluoro-1,3-benzoxazole is sourced from PubChem (CID 166583228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).