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

C40H22F2N6O — CID 166583015

IUPAC2-[11-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole
SMILESFc1ccc(-c2nc(-c3ccc(F)cc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6nc7ccccc7o6)c5c43)n2)cc1
InChIInChI=1S/C40H22F2N6O/c41-25-17-13-23(14-18-25)37-44-38(24-15-19-26(42)20-16-24)46-39(45-37)47-32-10-4-1-7-27(32)29-21-22-30-28-8-2-5-11-33(28)48(36(30)35(29)47)40-43-31-9-3-6-12-34(31)49-40/h1-22H
InChIKeyMCXVBFOORZCSBG-UHFFFAOYSA-N
MW640.65 g/mol
LogP9.82
Rot. Bonds4

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

2-[11-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole (PubChem CID 166583015) has the molecular formula C40H22F2N6O and a molecular weight of 640.65 g/mol. Its IUPAC name is 2-[11-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[11-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole
PubChem CID166583015
Molecular FormulaC40H22F2N6O
Molecular Weight640.65 g/mol
Exact Mass640.18
IUPAC Name2-[11-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole
SMILESFc1ccc(-c2nc(-c3ccc(F)cc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6nc7ccccc7o6)c5c43)n2)cc1
InChIInChI=1S/C40H22F2N6O/c41-25-17-13-23(14-18-25)37-44-38(24-15-19-26(42)20-16-24)46-39(45-37)47-32-10-4-1-7-27(32)29-21-22-30-28-8-2-5-11-33(28)48(36(30)35(29)47)40-43-31-9-3-6-12-34(31)49-40/h1-22H
InChIKeyMCXVBFOORZCSBG-UHFFFAOYSA-N
XLogP9.82
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.65
LogP ≤ 59.82
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-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole?
The IUPAC name of 2-[11-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole (CID 166583015) is 2-[11-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[11-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[11-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole is Fc1ccc(-c2nc(-c3ccc(F)cc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6nc7ccccc7o6)c5c43)n2)cc1.
What is the InChIKey of 2-[11-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole?
The InChIKey is MCXVBFOORZCSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22F2N6O/c41-25-17-13-23(14-18-25)37-44-38(24-15-19-26(42)20-16-24)46-39(45-37)47-32-10-4-1-7-27(32)29-21-22-30-28-8-2-5-11-33(28)48(36(30)35(29)47)40-43-31-9-3-6-12-34(31)49-40/h1-22H.
What are the key properties of 2-[11-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole?
2-[11-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole has a molecular weight of 640.65 g/mol, XLogP of 9.82, 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-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole is sourced from PubChem (CID 166583015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).