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

C69H43F2N3S2 — CID 163655922

IUPAC12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESCC(C)(c1c(-c2ccccc2F)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-c1ccccc1F)n1c2ccccc2c2ccccc21
InChIInChI=1S/C69H43F2N3S2/c1-69(2,74-56-31-15-7-19-40(56)41-20-8-16-32-57(41)74)64-62(50-25-3-11-27-52(50)70)58(72-54-29-13-5-21-42(54)46-35-37-48-44-23-9-17-33-60(44)75-67(48)65(46)72)39-59(63(64)51-26-4-12-28-53(51)71)73-55-30-14-6-22-43(55)47-36-38-49-45-24-10-18-34-61(45)76-68(49)66(47)73/h3-39H,1-2H3
InChIKeyIQEYYGULCRYGKN-UHFFFAOYSA-N
MW1016.25 g/mol
LogP20.12
Rot. Bonds6

About 12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis(2-fluorophenyl)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-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 163655922) has the molecular formula C69H43F2N3S2 and a molecular weight of 1016.25 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-fluorophenyl)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-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID163655922
Molecular FormulaC69H43F2N3S2
Molecular Weight1016.25 g/mol
Exact Mass1015.29
IUPAC Name12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESCC(C)(c1c(-c2ccccc2F)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-c1ccccc1F)n1c2ccccc2c2ccccc21
InChIInChI=1S/C69H43F2N3S2/c1-69(2,74-56-31-15-7-19-40(56)41-20-8-16-32-57(41)74)64-62(50-25-3-11-27-52(50)70)58(72-54-29-13-5-21-42(54)46-35-37-48-44-23-9-17-33-60(44)75-67(48)65(46)72)39-59(63(64)51-26-4-12-28-53(51)71)73-55-30-14-6-22-43(55)47-36-38-49-45-24-10-18-34-61(45)76-68(49)66(47)73/h3-39H,1-2H3
InChIKeyIQEYYGULCRYGKN-UHFFFAOYSA-N
XLogP20.12
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.25
LogP ≤ 520.12
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-fluorophenyl)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-fluorophenyl)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-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole (CID 163655922) is 12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis(2-fluorophenyl)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-fluorophenyl)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-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole is CC(C)(c1c(-c2ccccc2F)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-c1ccccc1F)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-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is IQEYYGULCRYGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H43F2N3S2/c1-69(2,74-56-31-15-7-19-40(56)41-20-8-16-32-57(41)74)64-62(50-25-3-11-27-52(50)70)58(72-54-29-13-5-21-42(54)46-35-37-48-44-23-9-17-33-60(44)75-67(48)65(46)72)39-59(63(64)51-26-4-12-28-53(51)71)73-55-30-14-6-22-43(55)47-36-38-49-45-24-10-18-34-61(45)76-68(49)66(47)73/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-fluorophenyl)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-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 1016.25 g/mol, XLogP of 20.12, 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-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 163655922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).