12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole

C49H25F5N2S2 — CID 154960581

IUPAC12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESFc1cccc(F)c1-c1cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc1C(F)(F)F
InChIInChI=1S/C49H25F5N2S2/c50-36-14-9-15-37(51)44(36)34-24-40(55-38-16-5-1-10-26(38)30-20-22-32-28-12-3-7-18-42(28)57-47(32)45(30)55)41(25-35(34)49(52,53)54)56-39-17-6-2-11-27(39)31-21-23-33-29-13-4-8-19-43(29)58-48(33)46(31)56/h1-25H
InChIKeyXJQZVSINQUOGMR-UHFFFAOYSA-N
MW800.88 g/mol
LogP15.58
Rot. Bonds3

About 12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole

12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 154960581) has the molecular formula C49H25F5N2S2 and a molecular weight of 800.88 g/mol. Its IUPAC name is 12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID154960581
Molecular FormulaC49H25F5N2S2
Molecular Weight800.88 g/mol
Exact Mass800.14
IUPAC Name12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESFc1cccc(F)c1-c1cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc1C(F)(F)F
InChIInChI=1S/C49H25F5N2S2/c50-36-14-9-15-37(51)44(36)34-24-40(55-38-16-5-1-10-26(38)30-20-22-32-28-12-3-7-18-42(28)57-47(32)45(30)55)41(25-35(34)49(52,53)54)56-39-17-6-2-11-27(39)31-21-23-33-29-13-4-8-19-43(29)58-48(33)46(31)56/h1-25H
InChIKeyXJQZVSINQUOGMR-UHFFFAOYSA-N
XLogP15.58
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.88
LogP ≤ 515.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole with MolForge

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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
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386766
12-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazole
CID 118502908
9-[2-carbazol-9-yl-4-[4,5-di(carbazol-9-yl)-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]carbazole
CID 166982249
12-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 118503017
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
2,3,5-tri(carbazol-9-yl)-6-[4-[2-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile
CID 166567127
1-methyl-9-[2-(1-methylcarbazol-9-yl)-4-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]carbazole
CID 158794342
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153303007
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-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 154959702
9-[2-carbazol-9-yl-4-[4,5-di(carbazol-9-yl)-2-methylphenyl]-5-(trifluoromethyl)phenyl]carbazole
CID 170274139

Frequently Asked Questions

What is the IUPAC name of 12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 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) is 12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole is Fc1cccc(F)c1-c1cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc1C(F)(F)F.
What is the InChIKey of 12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is XJQZVSINQUOGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H25F5N2S2/c50-36-14-9-15-37(51)44(36)34-24-40(55-38-16-5-1-10-26(38)30-20-22-32-28-12-3-7-18-42(28)57-47(32)45(30)55)41(25-35(34)49(52,53)54)56-39-17-6-2-11-27(39)31-21-23-33-29-13-4-8-19-43(29)58-48(33)46(31)56/h1-25H.
What are the key properties of 12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 800.88 g/mol, XLogP of 15.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 154960581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).