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

C39H18F4N4OS — CID 155366211

IUPAC4-[4-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESN#Cc1c(F)c(F)c(-c2ccc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6s5)ccc43)cc2)c(F)c1F
InChIInChI=1S/C39H18F4N4OS/c40-34-26(19-44)35(41)37(43)33(36(34)42)20-9-13-23(14-10-20)47-29-15-11-21(38-45-27-5-1-3-7-31(27)48-38)17-24(29)25-18-22(12-16-30(25)47)39-46-28-6-2-4-8-32(28)49-39/h1-18H
InChIKeyQCUIKSIBCBXVRC-UHFFFAOYSA-N
MW666.66 g/mol
LogP10.96
Rot. Bonds4

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

4-[4-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 155366211) has the molecular formula C39H18F4N4OS and a molecular weight of 666.66 g/mol. Its IUPAC name is 4-[4-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile
PubChem CID155366211
Molecular FormulaC39H18F4N4OS
Molecular Weight666.66 g/mol
Exact Mass666.11
IUPAC Name4-[4-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESN#Cc1c(F)c(F)c(-c2ccc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6s5)ccc43)cc2)c(F)c1F
InChIInChI=1S/C39H18F4N4OS/c40-34-26(19-44)35(41)37(43)33(36(34)42)20-9-13-23(14-10-20)47-29-15-11-21(38-45-27-5-1-3-7-31(27)48-38)17-24(29)25-18-22(12-16-30(25)47)39-46-28-6-2-4-8-32(28)49-39/h1-18H
InChIKeyQCUIKSIBCBXVRC-UHFFFAOYSA-N
XLogP10.96
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.66
LogP ≤ 510.96
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile?
The IUPAC name of 4-[4-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile (CID 155366211) is 4-[4-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile.
What is the SMILES notation for 4-[4-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile?
The canonical SMILES for 4-[4-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile is N#Cc1c(F)c(F)c(-c2ccc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6s5)ccc43)cc2)c(F)c1F.
What is the InChIKey of 4-[4-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile?
The InChIKey is QCUIKSIBCBXVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H18F4N4OS/c40-34-26(19-44)35(41)37(43)33(36(34)42)20-9-13-23(14-10-20)47-29-15-11-21(38-45-27-5-1-3-7-31(27)48-38)17-24(29)25-18-22(12-16-30(25)47)39-46-28-6-2-4-8-32(28)49-39/h1-18H.
What are the key properties of 4-[4-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile?
4-[4-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 666.66 g/mol, XLogP of 10.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 155366211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).