4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile

C49H22F5N3S2 — CID 154960014

IUPAC4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C49H22F5N3S2/c50-41-40(42(51)44(53)45(54)43(41)52)33-22-37(57-35-14-6-2-10-26(35)30-18-20-32-28-12-4-8-16-39(28)59-49(32)47(30)57)36(21-24(33)23-55)56-34-13-5-1-9-25(34)29-17-19-31-27-11-3-7-15-38(27)58-48(31)46(29)56/h1-22H
InChIKeyXJSLAFGORVVURW-UHFFFAOYSA-N
MW811.86 g/mol
LogP14.85
Rot. Bonds3

About 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile

4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile (PubChem CID 154960014) has the molecular formula C49H22F5N3S2 and a molecular weight of 811.86 g/mol. Its IUPAC name is 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile.

Molecular Properties

Compound Name4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
PubChem CID154960014
Molecular FormulaC49H22F5N3S2
Molecular Weight811.86 g/mol
Exact Mass811.12
IUPAC Name4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C49H22F5N3S2/c50-41-40(42(51)44(53)45(54)43(41)52)33-22-37(57-35-14-6-2-10-26(35)30-18-20-32-28-12-4-8-16-39(28)59-49(32)47(30)57)36(21-24(33)23-55)56-34-13-5-1-9-25(34)29-17-19-31-27-11-3-7-15-38(27)58-48(31)46(29)56/h1-22H
InChIKeyXJSLAFGORVVURW-UHFFFAOYSA-N
XLogP14.85
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.86
LogP ≤ 514.85
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'}

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Related Compounds

2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 154959702
4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile
CID 169287426
4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 152939777
4,5-bis(3-carbazol-9-ylcarbazol-9-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 153027335
2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462196
12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 154960581
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153303007
2-benzo[c]carbazol-7-yl-5-(3-carbazol-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 121328689
4,5-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4,5-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(trifluoromethyl)phenyl]benzonitrile
CID 174182748
2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile
CID 139442068
12-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazole
CID 118502908
12-(6-carbazol-9-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 167193290

Frequently Asked Questions

What is the IUPAC name of 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile?
The IUPAC name of 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile (CID 154960014) is 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile.
What is the SMILES notation for 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile?
The canonical SMILES for 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile is N#Cc1cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile?
The InChIKey is XJSLAFGORVVURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H22F5N3S2/c50-41-40(42(51)44(53)45(54)43(41)52)33-22-37(57-35-14-6-2-10-26(35)30-18-20-32-28-12-4-8-16-39(28)59-49(32)47(30)57)36(21-24(33)23-55)56-34-13-5-1-9-25(34)29-17-19-31-27-11-3-7-15-38(27)58-48(31)46(29)56/h1-22H.
What are the key properties of 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile?
4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile has a molecular weight of 811.86 g/mol, XLogP of 14.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile is sourced from PubChem (CID 154960014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).