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

C49H25F5N2S2 — CID 142489542

IUPAC12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESFc1cc(F)cc(-c2cc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c(C(F)(F)F)c(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c2)c1
InChIInChI=1S/C49H25F5N2S2/c50-28-21-26(22-29(51)25-28)27-23-38(55-36-13-5-1-9-30(36)32-17-19-42-44(47(32)55)34-11-3-7-15-40(34)57-42)46(49(52,53)54)39(24-27)56-37-14-6-2-10-31(37)33-18-20-43-45(48(33)56)35-12-4-8-16-41(35)58-43/h1-25H
InChIKeyRFQROEYTQXUNES-UHFFFAOYSA-N
MW800.88 g/mol
LogP15.58
Rot. Bonds3

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

12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 142489542) has the molecular formula C49H25F5N2S2 and a molecular weight of 800.88 g/mol. Its IUPAC name is 12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID142489542
Molecular FormulaC49H25F5N2S2
Molecular Weight800.88 g/mol
Exact Mass800.14
IUPAC Name12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESFc1cc(F)cc(-c2cc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c(C(F)(F)F)c(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c2)c1
InChIInChI=1S/C49H25F5N2S2/c50-28-21-26(22-29(51)25-28)27-23-38(55-36-13-5-1-9-30(36)32-17-19-42-44(47(32)55)34-11-3-7-15-40(34)57-42)46(49(52,53)54)39(24-27)56-37-14-6-2-10-31(37)33-18-20-43-45(48(33)56)35-12-4-8-16-41(35)58-43/h1-25H
InChIKeyRFQROEYTQXUNES-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-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole with MolForge

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Related Compounds

3-[3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 146237854
12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193517
12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 142501933
12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193191
12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100
12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
12-[5-(2,3,4,5,6-pentafluorophenyl)-3-(5-phenylindolo[3,2-c]carbazol-12-yl)-2-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 146771699
5-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290884
12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192765
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 170270213
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 170267844
3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 142489595

Frequently Asked Questions

What is the IUPAC name of 12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 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) is 12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole is Fc1cc(F)cc(-c2cc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c(C(F)(F)F)c(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c2)c1.
What is the InChIKey of 12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is RFQROEYTQXUNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H25F5N2S2/c50-28-21-26(22-29(51)25-28)27-23-38(55-36-13-5-1-9-30(36)32-17-19-42-44(47(32)55)34-11-3-7-15-40(34)57-42)46(49(52,53)54)39(24-27)56-37-14-6-2-10-31(37)33-18-20-43-45(48(33)56)35-12-4-8-16-41(35)58-43/h1-25H.
What are the key properties of 12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-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-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 142489542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).