11-[4-[2-[2,4,6-tris(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole

C40H19F9N2OS — CID 135252636

IUPAC11-[4-[2-[2,4,6-tris(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole
SMILESFC(F)(F)c1cc(C(F)(F)F)c(-c2nc3ccc(-c4ccc(-n5c6ccccc6c6cc7oc8ccccc8c7cc65)cc4)cc3s2)c(C(F)(F)F)c1
InChIInChI=1S/C40H19F9N2OS/c41-38(42,43)22-16-28(39(44,45)46)36(29(17-22)40(47,48)49)37-50-30-14-11-21(15-35(30)53-37)20-9-12-23(13-10-20)51-31-7-3-1-5-24(31)26-19-34-27(18-32(26)51)25-6-2-4-8-33(25)52-34/h1-19H
InChIKeyLUTDEUKGVHVGAU-UHFFFAOYSA-N
MW746.65 g/mol
LogP13.68
Rot. Bonds3

About 11-[4-[2-[2,4,6-tris(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole

11-[4-[2-[2,4,6-tris(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole (PubChem CID 135252636) has the molecular formula C40H19F9N2OS and a molecular weight of 746.65 g/mol. Its IUPAC name is 11-[4-[2-[2,4,6-tris(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole.

Molecular Properties

Compound Name11-[4-[2-[2,4,6-tris(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole
PubChem CID135252636
Molecular FormulaC40H19F9N2OS
Molecular Weight746.65 g/mol
Exact Mass746.11
IUPAC Name11-[4-[2-[2,4,6-tris(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole
SMILESFC(F)(F)c1cc(C(F)(F)F)c(-c2nc3ccc(-c4ccc(-n5c6ccccc6c6cc7oc8ccccc8c7cc65)cc4)cc3s2)c(C(F)(F)F)c1
InChIInChI=1S/C40H19F9N2OS/c41-38(42,43)22-16-28(39(44,45)46)36(29(17-22)40(47,48)49)37-50-30-14-11-21(15-35(30)53-37)20-9-12-23(13-10-20)51-31-7-3-1-5-24(31)26-19-34-27(18-32(26)51)25-6-2-4-8-33(25)52-34/h1-19H
InChIKeyLUTDEUKGVHVGAU-UHFFFAOYSA-N
XLogP13.68
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.65
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-[4-[2-[2,4,6-tris(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole?
The IUPAC name of 11-[4-[2-[2,4,6-tris(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole (CID 135252636) is 11-[4-[2-[2,4,6-tris(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole.
What is the SMILES notation for 11-[4-[2-[2,4,6-tris(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole?
The canonical SMILES for 11-[4-[2-[2,4,6-tris(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole is FC(F)(F)c1cc(C(F)(F)F)c(-c2nc3ccc(-c4ccc(-n5c6ccccc6c6cc7oc8ccccc8c7cc65)cc4)cc3s2)c(C(F)(F)F)c1.
What is the InChIKey of 11-[4-[2-[2,4,6-tris(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole?
The InChIKey is LUTDEUKGVHVGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H19F9N2OS/c41-38(42,43)22-16-28(39(44,45)46)36(29(17-22)40(47,48)49)37-50-30-14-11-21(15-35(30)53-37)20-9-12-23(13-10-20)51-31-7-3-1-5-24(31)26-19-34-27(18-32(26)51)25-6-2-4-8-33(25)52-34/h1-19H.
What are the key properties of 11-[4-[2-[2,4,6-tris(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole?
11-[4-[2-[2,4,6-tris(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole has a molecular weight of 746.65 g/mol, XLogP of 13.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[2-[2,4,6-tris(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole is sourced from PubChem (CID 135252636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).