12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole

C71H43F6N3S2 — CID 139552852

IUPAC12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESCC(C)(c1c(-c2ccccc2C(F)(F)F)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-c1ccccc1C(F)(F)F)n1c2ccccc2c2ccccc21
InChIInChI=1S/C71H43F6N3S2/c1-69(2,80-56-31-15-7-19-40(56)41-20-8-16-32-57(41)80)64-62(50-25-3-11-27-52(50)70(72,73)74)58(78-54-29-13-5-21-42(54)46-35-37-48-44-23-9-17-33-60(44)81-67(48)65(46)78)39-59(63(64)51-26-4-12-28-53(51)71(75,76)77)79-55-30-14-6-22-43(55)47-36-38-49-45-24-10-18-34-61(45)82-68(49)66(47)79/h3-39H,1-2H3
InChIKeyYCSCIQUHKPNJHV-UHFFFAOYSA-N
MW1116.27 g/mol
LogP21.88
Rot. Bonds6

About 12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole

12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 139552852) has the molecular formula C71H43F6N3S2 and a molecular weight of 1116.27 g/mol. Its IUPAC name is 12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID139552852
Molecular FormulaC71H43F6N3S2
Molecular Weight1116.27 g/mol
Exact Mass1115.28
IUPAC Name12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESCC(C)(c1c(-c2ccccc2C(F)(F)F)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-c1ccccc1C(F)(F)F)n1c2ccccc2c2ccccc21
InChIInChI=1S/C71H43F6N3S2/c1-69(2,80-56-31-15-7-19-40(56)41-20-8-16-32-57(41)80)64-62(50-25-3-11-27-52(50)70(72,73)74)58(78-54-29-13-5-21-42(54)46-35-37-48-44-23-9-17-33-60(44)81-67(48)65(46)78)39-59(63(64)51-26-4-12-28-53(51)71(75,76)77)79-55-30-14-6-22-43(55)47-36-38-49-45-24-10-18-34-61(45)82-68(49)66(47)79/h3-39H,1-2H3
InChIKeyYCSCIQUHKPNJHV-UHFFFAOYSA-N
XLogP21.88
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.27
LogP ≤ 521.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole (CID 139552852) is 12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole is CC(C)(c1c(-c2ccccc2C(F)(F)F)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-c1ccccc1C(F)(F)F)n1c2ccccc2c2ccccc21.
What is the InChIKey of 12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is YCSCIQUHKPNJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H43F6N3S2/c1-69(2,80-56-31-15-7-19-40(56)41-20-8-16-32-57(41)80)64-62(50-25-3-11-27-52(50)70(72,73)74)58(78-54-29-13-5-21-42(54)46-35-37-48-44-23-9-17-33-60(44)81-67(48)65(46)78)39-59(63(64)51-26-4-12-28-53(51)71(75,76)77)79-55-30-14-6-22-43(55)47-36-38-49-45-24-10-18-34-61(45)82-68(49)66(47)79/h3-39H,1-2H3.
What are the key properties of 12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole?
12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 1116.27 g/mol, XLogP of 21.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 139552852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).