2,2-difluoro-6,16-bis(5-methylthiophen-2-yl)-11-(2,3,4,5,6-pentafluorophenyl)-7,15-dithia-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene

C29H14BF7N2S4 — CID 169306731

IUPAC2,2-difluoro-6,16-bis(5-methylthiophen-2-yl)-11-(2,3,4,5,6-pentafluorophenyl)-7,15-dithia-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene
SMILESCc1ccc(-c2cc3c(s2)=CC2=C(c4c(F)c(F)c(F)c(F)c4F)c4cc5sc(-c6ccc(C)s6)cc5n4[B-](F)(F)[N+]=32)s1
InChIInChI=1S/C29H14BF7N2S4/c1-11-3-5-17(40-11)21-7-13-19(42-21)9-15-23(24-25(31)27(33)29(35)28(34)26(24)32)16-10-20-14(39(16)30(36,37)38(13)15)8-22(43-20)18-6-4-12(2)41-18/h3-10H,1-2H3
InChIKeyOKIDCASXCWVLTO-UHFFFAOYSA-N
MW662.51 g/mol
LogP8.51
Rot. Bonds3

About 2,2-difluoro-6,16-bis(5-methylthiophen-2-yl)-11-(2,3,4,5,6-pentafluorophenyl)-7,15-dithia-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene

2,2-difluoro-6,16-bis(5-methylthiophen-2-yl)-11-(2,3,4,5,6-pentafluorophenyl)-7,15-dithia-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene (PubChem CID 169306731) has the molecular formula C29H14BF7N2S4 and a molecular weight of 662.51 g/mol. Its IUPAC name is 2,2-difluoro-6,16-bis(5-methylthiophen-2-yl)-11-(2,3,4,5,6-pentafluorophenyl)-7,15-dithia-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene.

Molecular Properties

Compound Name2,2-difluoro-6,16-bis(5-methylthiophen-2-yl)-11-(2,3,4,5,6-pentafluorophenyl)-7,15-dithia-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene
PubChem CID169306731
Molecular FormulaC29H14BF7N2S4
Molecular Weight662.51 g/mol
Exact Mass662.00
IUPAC Name2,2-difluoro-6,16-bis(5-methylthiophen-2-yl)-11-(2,3,4,5,6-pentafluorophenyl)-7,15-dithia-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene
SMILESCc1ccc(-c2cc3c(s2)=CC2=C(c4c(F)c(F)c(F)c(F)c4F)c4cc5sc(-c6ccc(C)s6)cc5n4[B-](F)(F)[N+]=32)s1
InChIInChI=1S/C29H14BF7N2S4/c1-11-3-5-17(40-11)21-7-13-19(42-21)9-15-23(24-25(31)27(33)29(35)28(34)26(24)32)16-10-20-14(39(16)30(36,37)38(13)15)8-22(43-20)18-6-4-12(2)41-18/h3-10H,1-2H3
InChIKeyOKIDCASXCWVLTO-UHFFFAOYSA-N
XLogP8.51
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.51
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6,16-bis(5-methylthiophen-2-yl)-11-(2,3,4,5,6-pentafluorophenyl)-7,15-dithia-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene?
The IUPAC name of 2,2-difluoro-6,16-bis(5-methylthiophen-2-yl)-11-(2,3,4,5,6-pentafluorophenyl)-7,15-dithia-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene (CID 169306731) is 2,2-difluoro-6,16-bis(5-methylthiophen-2-yl)-11-(2,3,4,5,6-pentafluorophenyl)-7,15-dithia-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene.
What is the SMILES notation for 2,2-difluoro-6,16-bis(5-methylthiophen-2-yl)-11-(2,3,4,5,6-pentafluorophenyl)-7,15-dithia-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene?
The canonical SMILES for 2,2-difluoro-6,16-bis(5-methylthiophen-2-yl)-11-(2,3,4,5,6-pentafluorophenyl)-7,15-dithia-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene is Cc1ccc(-c2cc3c(s2)=CC2=C(c4c(F)c(F)c(F)c(F)c4F)c4cc5sc(-c6ccc(C)s6)cc5n4[B-](F)(F)[N+]=32)s1.
What is the InChIKey of 2,2-difluoro-6,16-bis(5-methylthiophen-2-yl)-11-(2,3,4,5,6-pentafluorophenyl)-7,15-dithia-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene?
The InChIKey is OKIDCASXCWVLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H14BF7N2S4/c1-11-3-5-17(40-11)21-7-13-19(42-21)9-15-23(24-25(31)27(33)29(35)28(34)26(24)32)16-10-20-14(39(16)30(36,37)38(13)15)8-22(43-20)18-6-4-12(2)41-18/h3-10H,1-2H3.
What are the key properties of 2,2-difluoro-6,16-bis(5-methylthiophen-2-yl)-11-(2,3,4,5,6-pentafluorophenyl)-7,15-dithia-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene?
2,2-difluoro-6,16-bis(5-methylthiophen-2-yl)-11-(2,3,4,5,6-pentafluorophenyl)-7,15-dithia-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene has a molecular weight of 662.51 g/mol, XLogP of 8.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6,16-bis(5-methylthiophen-2-yl)-11-(2,3,4,5,6-pentafluorophenyl)-7,15-dithia-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene is sourced from PubChem (CID 169306731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).