9-[10,10-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b][1]benzothiol-2-yl]carbazole

C41H23F6NS — CID 171774569

IUPAC9-[10,10-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b][1]benzothiol-2-yl]carbazole
SMILESFC(F)(F)c1cccc(C2(c3cccc(C(F)(F)F)c3)c3cc(-n4c5ccccc5c5ccccc54)ccc3-c3sc4ccccc4c32)c1
InChIInChI=1S/C41H23F6NS/c42-40(43,44)26-11-7-9-24(21-26)39(25-10-8-12-27(22-25)41(45,46)47)33-23-28(19-20-31(33)38-37(39)32-15-3-6-18-36(32)49-38)48-34-16-4-1-13-29(34)30-14-2-5-17-35(30)48/h1-23H
InChIKeyCSAJOGRMYCTUTD-UHFFFAOYSA-N
MW675.70 g/mol
LogP12.40
Rot. Bonds3

About 9-[10,10-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b][1]benzothiol-2-yl]carbazole

9-[10,10-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b][1]benzothiol-2-yl]carbazole (PubChem CID 171774569) has the molecular formula C41H23F6NS and a molecular weight of 675.70 g/mol. Its IUPAC name is 9-[10,10-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b][1]benzothiol-2-yl]carbazole.

Molecular Properties

Compound Name9-[10,10-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b][1]benzothiol-2-yl]carbazole
PubChem CID171774569
Molecular FormulaC41H23F6NS
Molecular Weight675.70 g/mol
Exact Mass675.15
IUPAC Name9-[10,10-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b][1]benzothiol-2-yl]carbazole
SMILESFC(F)(F)c1cccc(C2(c3cccc(C(F)(F)F)c3)c3cc(-n4c5ccccc5c5ccccc54)ccc3-c3sc4ccccc4c32)c1
InChIInChI=1S/C41H23F6NS/c42-40(43,44)26-11-7-9-24(21-26)39(25-10-8-12-27(22-25)41(45,46)47)33-23-28(19-20-31(33)38-37(39)32-15-3-6-18-36(32)49-38)48-34-16-4-1-13-29(34)30-14-2-5-17-35(30)48/h1-23H
InChIKeyCSAJOGRMYCTUTD-UHFFFAOYSA-N
XLogP12.40
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.70
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-[10,10-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b][1]benzothiol-2-yl]carbazole?
The IUPAC name of 9-[10,10-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b][1]benzothiol-2-yl]carbazole (CID 171774569) is 9-[10,10-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b][1]benzothiol-2-yl]carbazole.
What is the SMILES notation for 9-[10,10-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b][1]benzothiol-2-yl]carbazole?
The canonical SMILES for 9-[10,10-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b][1]benzothiol-2-yl]carbazole is FC(F)(F)c1cccc(C2(c3cccc(C(F)(F)F)c3)c3cc(-n4c5ccccc5c5ccccc54)ccc3-c3sc4ccccc4c32)c1.
What is the InChIKey of 9-[10,10-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b][1]benzothiol-2-yl]carbazole?
The InChIKey is CSAJOGRMYCTUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23F6NS/c42-40(43,44)26-11-7-9-24(21-26)39(25-10-8-12-27(22-25)41(45,46)47)33-23-28(19-20-31(33)38-37(39)32-15-3-6-18-36(32)49-38)48-34-16-4-1-13-29(34)30-14-2-5-17-35(30)48/h1-23H.
What are the key properties of 9-[10,10-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b][1]benzothiol-2-yl]carbazole?
9-[10,10-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b][1]benzothiol-2-yl]carbazole has a molecular weight of 675.70 g/mol, XLogP of 12.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[10,10-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b][1]benzothiol-2-yl]carbazole is sourced from PubChem (CID 171774569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).