2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole

C32H8F10N2S4 — CID 169313985

IUPAC2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1c(F)c(F)c(-c2ccc(-c3nc4cc5cc6sc(-c7ccc(-c8c(F)c(F)c(F)c(F)c8F)s7)nc6cc5cc4s3)s2)c(F)c1F
InChIInChI=1S/C32H8F10N2S4/c33-21-19(22(34)26(38)29(41)25(21)37)13-1-3-15(45-13)31-43-11-5-9-8-18-12(6-10(9)7-17(11)47-31)44-32(48-18)16-4-2-14(46-16)20-23(35)27(39)30(42)28(40)24(20)36/h1-8H
InChIKeyVQBLWMAJABXHPO-UHFFFAOYSA-N
MW738.68 g/mol
LogP12.24
Rot. Bonds4

About 2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole

2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (PubChem CID 169313985) has the molecular formula C32H8F10N2S4 and a molecular weight of 738.68 g/mol. Its IUPAC name is 2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole.

Molecular Properties

Compound Name2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
PubChem CID169313985
Molecular FormulaC32H8F10N2S4
Molecular Weight738.68 g/mol
Exact Mass737.94
IUPAC Name2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1c(F)c(F)c(-c2ccc(-c3nc4cc5cc6sc(-c7ccc(-c8c(F)c(F)c(F)c(F)c8F)s7)nc6cc5cc4s3)s2)c(F)c1F
InChIInChI=1S/C32H8F10N2S4/c33-21-19(22(34)26(38)29(41)25(21)37)13-1-3-15(45-13)31-43-11-5-9-8-18-12(6-10(9)7-17(11)47-31)44-32(48-18)16-4-2-14(46-16)20-23(35)27(39)30(42)28(40)24(20)36/h1-8H
InChIKeyVQBLWMAJABXHPO-UHFFFAOYSA-N
XLogP12.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.68
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The IUPAC name of 2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (CID 169313985) is 2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole.
What is the SMILES notation for 2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The canonical SMILES for 2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is Fc1c(F)c(F)c(-c2ccc(-c3nc4cc5cc6sc(-c7ccc(-c8c(F)c(F)c(F)c(F)c8F)s7)nc6cc5cc4s3)s2)c(F)c1F.
What is the InChIKey of 2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The InChIKey is VQBLWMAJABXHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H8F10N2S4/c33-21-19(22(34)26(38)29(41)25(21)37)13-1-3-15(45-13)31-43-11-5-9-8-18-12(6-10(9)7-17(11)47-31)44-32(48-18)16-4-2-14(46-16)20-23(35)27(39)30(42)28(40)24(20)36/h1-8H.
What are the key properties of 2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole has a molecular weight of 738.68 g/mol, XLogP of 12.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is sourced from PubChem (CID 169313985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).