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

C50H26F6N2S2 — CID 142501933

IUPAC12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESFC(F)(F)c1cccc(-c2ccc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c(C(F)(F)F)c2-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c1
InChIInChI=1S/C50H26F6N2S2/c51-49(52,53)28-11-9-10-27(26-28)29-20-23-38(57-36-16-5-1-12-30(36)32-21-24-41-43(46(32)57)34-14-3-7-18-39(34)59-41)45(50(54,55)56)48(29)58-37-17-6-2-13-31(37)33-22-25-42-44(47(33)58)35-15-4-8-19-40(35)60-42/h1-26H
InChIKeyKJDFHLLOAHWEQP-UHFFFAOYSA-N
MW832.89 g/mol
LogP16.32
Rot. Bonds3

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

12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 142501933) has the molecular formula C50H26F6N2S2 and a molecular weight of 832.89 g/mol. Its IUPAC name is 12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID142501933
Molecular FormulaC50H26F6N2S2
Molecular Weight832.89 g/mol
Exact Mass832.14
IUPAC Name12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESFC(F)(F)c1cccc(-c2ccc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c(C(F)(F)F)c2-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c1
InChIInChI=1S/C50H26F6N2S2/c51-49(52,53)28-11-9-10-27(26-28)29-20-23-38(57-36-16-5-1-12-30(36)32-21-24-41-43(46(32)57)34-14-3-7-18-39(34)59-41)45(50(54,55)56)48(29)58-37-17-6-2-13-31(37)33-22-25-42-44(47(33)58)35-15-4-8-19-40(35)60-42/h1-26H
InChIKeyKJDFHLLOAHWEQP-UHFFFAOYSA-N
XLogP16.32
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.89
LogP ≤ 516.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
3-[3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 146237854
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-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193517
12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
12-[4-(3-isocyanophenyl)-3-(5-phenylindolo[3,2-c]carbazol-12-yl)-2-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 155646868
3-[2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-(trifluoromethyl)phenyl]benzonitrile
CID 142465870
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-[2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
CID 146393928
12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100
9-[3-(2-cyanocarbazol-9-yl)-4-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile
CID 142465811
5-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290884

Frequently Asked Questions

What is the IUPAC name of 12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 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) is 12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole is FC(F)(F)c1cccc(-c2ccc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c(C(F)(F)F)c2-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c1.
What is the InChIKey of 12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is KJDFHLLOAHWEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26F6N2S2/c51-49(52,53)28-11-9-10-27(26-28)29-20-23-38(57-36-16-5-1-12-30(36)32-21-24-41-43(46(32)57)34-14-3-7-18-39(34)59-41)45(50(54,55)56)48(29)58-37-17-6-2-13-31(37)33-22-25-42-44(47(33)58)35-15-4-8-19-40(35)60-42/h1-26H.
What are the key properties of 12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole?
12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 832.89 g/mol, XLogP of 16.32, 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)-2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 142501933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).