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

C49H22F5N3S2 — CID 154959702

IUPAC2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2,3,4,5,6-pentafluorophenyl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)ccc(-c2c(F)c(F)c(F)c(F)c2F)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C49H22F5N3S2/c50-40-39(41(51)43(53)44(54)42(40)52)32-21-22-36(56-34-13-5-1-9-24(34)28-17-19-30-26-11-3-7-15-37(26)58-48(30)46(28)56)33(23-55)45(32)57-35-14-6-2-10-25(35)29-18-20-31-27-12-4-8-16-38(27)59-49(31)47(29)57/h1-22H
InChIKeyFWBLVZAJAPUNDU-UHFFFAOYSA-N
MW811.86 g/mol
LogP14.85
Rot. Bonds3

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

2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2,3,4,5,6-pentafluorophenyl)benzonitrile (PubChem CID 154959702) has the molecular formula C49H22F5N3S2 and a molecular weight of 811.86 g/mol. Its IUPAC name is 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2,3,4,5,6-pentafluorophenyl)benzonitrile.

Molecular Properties

Compound Name2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2,3,4,5,6-pentafluorophenyl)benzonitrile
PubChem CID154959702
Molecular FormulaC49H22F5N3S2
Molecular Weight811.86 g/mol
Exact Mass811.12
IUPAC Name2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2,3,4,5,6-pentafluorophenyl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)ccc(-c2c(F)c(F)c(F)c(F)c2F)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C49H22F5N3S2/c50-40-39(41(51)43(53)44(54)42(40)52)32-21-22-36(56-34-13-5-1-9-24(34)28-17-19-30-26-11-3-7-15-37(26)58-48(30)46(28)56)33(23-55)45(32)57-35-14-6-2-10-25(35)29-18-20-31-27-12-4-8-16-38(27)59-49(31)47(29)57/h1-22H
InChIKeyFWBLVZAJAPUNDU-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

4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 154960014
2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile
CID 139442068
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-diphenylbenzene-1,4-dicarbonitrile
CID 164819587
4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-1-yl)benzene-1,3-dicarbonitrile
CID 164819827
4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
CID 164819589
4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(dibenzofuran-4-yl)benzene-1,2-dicarbonitrile
CID 167209249
6-(3-carbazol-9-ylcarbazol-9-yl)-2,3-di(dibenzothiophen-4-yl)benzonitrile
CID 175635240
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386766
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([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dimethylbenzonitrile
CID 164819836
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153303007
2,4,6-tri(carbazol-9-yl)-5-[3-(2-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile
CID 167282595

Frequently Asked Questions

What is the IUPAC name of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2,3,4,5,6-pentafluorophenyl)benzonitrile?
The IUPAC name of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2,3,4,5,6-pentafluorophenyl)benzonitrile (CID 154959702) is 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2,3,4,5,6-pentafluorophenyl)benzonitrile.
What is the SMILES notation for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2,3,4,5,6-pentafluorophenyl)benzonitrile?
The canonical SMILES for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2,3,4,5,6-pentafluorophenyl)benzonitrile is N#Cc1c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)ccc(-c2c(F)c(F)c(F)c(F)c2F)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.
What is the InChIKey of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2,3,4,5,6-pentafluorophenyl)benzonitrile?
The InChIKey is FWBLVZAJAPUNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H22F5N3S2/c50-40-39(41(51)43(53)44(54)42(40)52)32-21-22-36(56-34-13-5-1-9-24(34)28-17-19-30-26-11-3-7-15-37(26)58-48(30)46(28)56)33(23-55)45(32)57-35-14-6-2-10-25(35)29-18-20-31-27-12-4-8-16-38(27)59-49(31)47(29)57/h1-22H.
What are the key properties of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2,3,4,5,6-pentafluorophenyl)benzonitrile?
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(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 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2,3,4,5,6-pentafluorophenyl)benzonitrile is sourced from PubChem (CID 154959702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).