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

C49H22F5N3S2 — CID 142489595

IUPAC3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(-c2c(F)c(F)c(F)c(F)c2F)c(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c1
InChIInChI=1S/C49H22F5N3S2/c50-43-42(44(51)46(53)47(54)45(43)52)41-33(56-31-13-5-1-9-25(31)27-17-19-37-39(48(27)56)29-11-3-7-15-35(29)58-37)21-24(23-55)22-34(41)57-32-14-6-2-10-26(32)28-18-20-38-40(49(28)57)30-12-4-8-16-36(30)59-38/h1-22H
InChIKeyQDOHNFJJPKPOSW-UHFFFAOYSA-N
MW811.86 g/mol
LogP14.85
Rot. Bonds3

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

3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile (PubChem CID 142489595) has the molecular formula C49H22F5N3S2 and a molecular weight of 811.86 g/mol. Its IUPAC name is 3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile.

Molecular Properties

Compound Name3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile
PubChem CID142489595
Molecular FormulaC49H22F5N3S2
Molecular Weight811.86 g/mol
Exact Mass811.12
IUPAC Name3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(-c2c(F)c(F)c(F)c(F)c2F)c(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c1
InChIInChI=1S/C49H22F5N3S2/c50-43-42(44(51)46(53)47(54)45(43)52)41-33(56-31-13-5-1-9-25(31)27-17-19-37-39(48(27)56)29-11-3-7-15-35(29)58-37)21-24(23-55)22-34(41)57-32-14-6-2-10-26(32)28-18-20-38-40(49(28)57)30-12-4-8-16-36(30)59-38/h1-22H
InChIKeyQDOHNFJJPKPOSW-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

12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193517
5-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290884
3-[3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 146237854
3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-[3-[12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyano-2-[2-cyano-6-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 163754848
3-([1]benzothiolo[3,2-a]carbazol-12-yl)-8,9,10,11-tetrafluoro-18-thia-1-azaoctacyclo[14.12.2.12,6.113,17.07,12.019,30.022,29.023,28]dotriaconta-2,4,6(32),7(12),8,10,13(31),14,16,19(30),20,22(29),23,25,27-pentadecaene-5-carbonitrile
CID 154960012
3-[2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
CID 146393928
4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[4-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 138712823
12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137382179
2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile
CID 170001445
12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 142489542
4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 154960014

Frequently Asked Questions

What is the IUPAC name of 3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile?
The IUPAC name of 3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile (CID 142489595) is 3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile.
What is the SMILES notation for 3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile?
The canonical SMILES for 3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile is N#Cc1cc(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(-c2c(F)c(F)c(F)c(F)c2F)c(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c1.
What is the InChIKey of 3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile?
The InChIKey is QDOHNFJJPKPOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H22F5N3S2/c50-43-42(44(51)46(53)47(54)45(43)52)41-33(56-31-13-5-1-9-25(31)27-17-19-37-39(48(27)56)29-11-3-7-15-35(29)58-37)21-24(23-55)22-34(41)57-32-14-6-2-10-26(32)28-18-20-38-40(49(28)57)30-12-4-8-16-36(30)59-38/h1-22H.
What are the key properties of 3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile?
3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(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 3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile is sourced from PubChem (CID 142489595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).