4-[3-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile

C39H18F4N4O2 — CID 155366210

IUPAC4-[3-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESN#Cc1c(F)c(F)c(-c2cccc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6o5)ccc43)c2)c(F)c1F
InChIInChI=1S/C39H18F4N4O2/c40-34-26(19-44)35(41)37(43)33(36(34)42)20-6-5-7-23(16-20)47-29-14-12-21(38-45-27-8-1-3-10-31(27)48-38)17-24(29)25-18-22(13-15-30(25)47)39-46-28-9-2-4-11-32(28)49-39/h1-18H
InChIKeyZLPDDJVQALYEIV-UHFFFAOYSA-N
MW650.59 g/mol
LogP10.50
Rot. Bonds4

About 4-[3-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile

4-[3-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 155366210) has the molecular formula C39H18F4N4O2 and a molecular weight of 650.59 g/mol. Its IUPAC name is 4-[3-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

Compound Name4-[3-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile
PubChem CID155366210
Molecular FormulaC39H18F4N4O2
Molecular Weight650.59 g/mol
Exact Mass650.14
IUPAC Name4-[3-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESN#Cc1c(F)c(F)c(-c2cccc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6o5)ccc43)c2)c(F)c1F
InChIInChI=1S/C39H18F4N4O2/c40-34-26(19-44)35(41)37(43)33(36(34)42)20-6-5-7-23(16-20)47-29-14-12-21(38-45-27-8-1-3-10-31(27)48-38)17-24(29)25-18-22(13-15-30(25)47)39-46-28-9-2-4-11-32(28)49-39/h1-18H
InChIKeyZLPDDJVQALYEIV-UHFFFAOYSA-N
XLogP10.50
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.59
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N1,N4-bis[4-(1,3-benzoxazol-2-yl)phenyl]terephthalamide
CID 486278
2,2'-Di(4-fluorophenyl)-6,6-bibenzoxazole
CID 85594624
2-(4-Fluorophenyl)-5-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzoxazole
CID 1715318
4,4'-Bis[(e)-2-(1,3-benzoxazol-2-yl)ethenyl]-2,2'-difluorobiphenyl
CID 102282402
2-[(e)-2-(Benzoxazol-2-yl)ethenyl]-9-ethyl-7-[(e)-2-(4-fluorophenyl)ethenyl]-9h-carbazole
CID 129745193
2-[(E)-2-(9-benzylcarbazol-3-yl)ethenyl]-1,3-benzoxazole
CID 172470427
1,3-Bis(2-(quinolin-6-yl)benzo[d]oxazol-5-yl)benzene
CID 86724828
2-[4-[2-[4-(1,3-Benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole
CID 12537785
6-Fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)naphthalen-1-yl]-5-methyl-1,3-benzoxazole
CID 12782441
2-(4-Fluorophenyl)-6-{[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]methyl}-1,3-benzoxazole
CID 16483642
5-[1,1,1,3,3,3-Hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazole
CID 18739355
2-Methyl-6-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole
CID 18739357

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile?
The IUPAC name of 4-[3-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile (CID 155366210) is 4-[3-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile.
What is the SMILES notation for 4-[3-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile?
The canonical SMILES for 4-[3-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile is N#Cc1c(F)c(F)c(-c2cccc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6o5)ccc43)c2)c(F)c1F.
What is the InChIKey of 4-[3-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile?
The InChIKey is ZLPDDJVQALYEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H18F4N4O2/c40-34-26(19-44)35(41)37(43)33(36(34)42)20-6-5-7-23(16-20)47-29-14-12-21(38-45-27-8-1-3-10-31(27)48-38)17-24(29)25-18-22(13-15-30(25)47)39-46-28-9-2-4-11-32(28)49-39/h1-18H.
What are the key properties of 4-[3-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile?
4-[3-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 650.59 g/mol, XLogP of 10.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 155366210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).