12-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole

C84H56F2N4S2 — CID 163668210

IUPAC12-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESCC(C)(c1c(-c2ccccc2F)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C(C)(C)n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-c1ccccc1F)n1c2ccccc2c2ccccc21
InChIInChI=1S/C84H56F2N4S2/c1-83(2,89-67-39-19-9-25-49(67)50-26-10-20-40-68(50)89)75-73(61-33-5-15-35-63(61)85)79(87-65-37-17-7-29-53(65)57-45-47-59-55-31-13-23-43-71(55)91-81(59)77(57)87)76(84(3,4)90-69-41-21-11-27-51(69)52-28-12-22-42-70(52)90)80(74(75)62-34-6-16-36-64(62)86)88-66-38-18-8-30-54(66)58-46-48-60-56-32-14-24-44-72(56)92-82(60)78(58)88/h5-48H,1-4H3
InChIKeyJAGRUUGKXLBQLE-UHFFFAOYSA-N
MW1223.53 g/mol
LogP24.01
Rot. Bonds8

About 12-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole

12-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 163668210) has the molecular formula C84H56F2N4S2 and a molecular weight of 1223.53 g/mol. Its IUPAC name is 12-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID163668210
Molecular FormulaC84H56F2N4S2
Molecular Weight1223.53 g/mol
Exact Mass1222.39
IUPAC Name12-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESCC(C)(c1c(-c2ccccc2F)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C(C)(C)n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-c1ccccc1F)n1c2ccccc2c2ccccc21
InChIInChI=1S/C84H56F2N4S2/c1-83(2,89-67-39-19-9-25-49(67)50-26-10-20-40-68(50)89)75-73(61-33-5-15-35-63(61)85)79(87-65-37-17-7-29-53(65)57-45-47-59-55-31-13-23-43-71(55)91-81(59)77(57)87)76(84(3,4)90-69-41-21-11-27-51(69)52-28-12-22-42-70(52)90)80(74(75)62-34-6-16-36-64(62)86)88-66-38-18-8-30-54(66)58-46-48-60-56-32-14-24-44-72(56)92-82(60)78(58)88/h5-48H,1-4H3
InChIKeyJAGRUUGKXLBQLE-UHFFFAOYSA-N
XLogP24.01
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.53
LogP ≤ 524.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-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-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole (CID 163668210) is 12-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole is CC(C)(c1c(-c2ccccc2F)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C(C)(C)n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-c1ccccc1F)n1c2ccccc2c2ccccc21.
What is the InChIKey of 12-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is JAGRUUGKXLBQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H56F2N4S2/c1-83(2,89-67-39-19-9-25-49(67)50-26-10-20-40-68(50)89)75-73(61-33-5-15-35-63(61)85)79(87-65-37-17-7-29-53(65)57-45-47-59-55-31-13-23-43-71(55)91-81(59)77(57)87)76(84(3,4)90-69-41-21-11-27-51(69)52-28-12-22-42-70(52)90)80(74(75)62-34-6-16-36-64(62)86)88-66-38-18-8-30-54(66)58-46-48-60-56-32-14-24-44-72(56)92-82(60)78(58)88/h5-48H,1-4H3.
What are the key properties of 12-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
12-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 1223.53 g/mol, XLogP of 24.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 163668210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).