12-[(2E,4E,6E)-5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-carbazol-9-yl-3-(2-carbazol-9-ylpropyl)-4,6-bis(4-fluorophenyl)nona-2,4,6-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole

C84H58F2N4S2 — CID 148711482

IUPAC12-[(2E,4E,6E)-5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-carbazol-9-yl-3-(2-carbazol-9-ylpropyl)-4,6-bis(4-fluorophenyl)nona-2,4,6-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESC/C(=C(CC(C)n1c2ccccc2c2ccccc21)\C(=C(C(=C/C(C)n1c2ccccc2c2ccccc21)/c1ccc(F)cc1)\n1c2ccccc2c2ccc3c4ccccc4sc3c21)c1ccc(F)cc1)n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C84H58F2N4S2/c1-50(87-71-28-12-4-20-57(71)58-21-5-13-29-72(58)87)48-69(52(3)89-75-32-16-8-24-61(75)65-44-46-67-63-26-10-18-34-77(63)91-83(67)81(65)89)79(54-38-42-56(86)43-39-54)80(90-76-33-17-9-25-62(76)66-45-47-68-64-27-11-19-35-78(64)92-84(68)82(66)90)70(53-36-40-55(85)41-37-53)49-51(2)88-73-30-14-6-22-59(73)60-23-7-15-31-74(60)88/h4-47,49-51H,48H2,1-3H3/b69-52+,70-49+,80-79+
InChIKeyNXHUSKFLEFZECC-YPDDNLIDSA-N
MW1225.55 g/mol
LogP24.43
Rot. Bonds11

About 12-[(2E,4E,6E)-5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-carbazol-9-yl-3-(2-carbazol-9-ylpropyl)-4,6-bis(4-fluorophenyl)nona-2,4,6-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole

12-[(2E,4E,6E)-5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-carbazol-9-yl-3-(2-carbazol-9-ylpropyl)-4,6-bis(4-fluorophenyl)nona-2,4,6-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 148711482) has the molecular formula C84H58F2N4S2 and a molecular weight of 1225.55 g/mol. Its IUPAC name is 12-[(2E,4E,6E)-5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-carbazol-9-yl-3-(2-carbazol-9-ylpropyl)-4,6-bis(4-fluorophenyl)nona-2,4,6-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[(2E,4E,6E)-5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-carbazol-9-yl-3-(2-carbazol-9-ylpropyl)-4,6-bis(4-fluorophenyl)nona-2,4,6-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID148711482
Molecular FormulaC84H58F2N4S2
Molecular Weight1225.55 g/mol
Exact Mass1224.41
IUPAC Name12-[(2E,4E,6E)-5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-carbazol-9-yl-3-(2-carbazol-9-ylpropyl)-4,6-bis(4-fluorophenyl)nona-2,4,6-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESC/C(=C(CC(C)n1c2ccccc2c2ccccc21)\C(=C(C(=C/C(C)n1c2ccccc2c2ccccc21)/c1ccc(F)cc1)\n1c2ccccc2c2ccc3c4ccccc4sc3c21)c1ccc(F)cc1)n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C84H58F2N4S2/c1-50(87-71-28-12-4-20-57(71)58-21-5-13-29-72(58)87)48-69(52(3)89-75-32-16-8-24-61(75)65-44-46-67-63-26-10-18-34-77(63)91-83(67)81(65)89)79(54-38-42-56(86)43-39-54)80(90-76-33-17-9-25-62(76)66-45-47-68-64-27-11-19-35-78(64)92-84(68)82(66)90)70(53-36-40-55(85)41-37-53)49-51(2)88-73-30-14-6-22-59(73)60-23-7-15-31-74(60)88/h4-47,49-51H,48H2,1-3H3/b69-52+,70-49+,80-79+
InChIKeyNXHUSKFLEFZECC-YPDDNLIDSA-N
XLogP24.43
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.55
LogP ≤ 524.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 12-[(2E,4E,6E)-5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-carbazol-9-yl-3-(2-carbazol-9-ylpropyl)-4,6-bis(4-fluorophenyl)nona-2,4,6-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-Bis[2-methyl-5-(9-ethyl-9H-carbazole-3-yl)-3-thienyl]-3,3,4,4,5,5-hexafluoro-1-cyclopentene
CID 102047352
5,6-Bis(9-(2-decyltetradecyl)-6-fluoro-9h-carbazol-3-yl)naphtho[2,1-b:3,4-b']dithiophene
CID 134822632
10,26-Difluoro-13,29-bis(4-methylphenyl)-5,16,21,32-tetrathia-13,29-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene
CID 58339983
2-[5-[2,3-Bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
CID 58500519
2-[5-[2,3-Bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole
CID 58500619
2-[5-[6,7-Difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
CID 58500644
2-[5-[6,7-Difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-9-hexyl-7-methylcarbazole
CID 58500691
Bromo-[[3-[2-[6-[[bromo(triphenyl)-lambda5-phosphanyl]methyl]-1,2-dimethylindol-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]methyl]-triphenyl-lambda5-phosphane
CID 58738343
4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-N-(4-carbazol-9-ylphenyl)-N-(4-fluorophenyl)aniline
CID 66585231
9-(8-Carbazol-9-yldibenzothiophen-2-yl)-1-fluorocarbazole
CID 68267061
3-Dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,5-difluorophenyl]carbazole
CID 71004821
3-Dibenzothiophen-4-yl-9-[3-[5-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]-4-fluorophenyl]carbazole
CID 71004833

Frequently Asked Questions

What is the IUPAC name of 12-[(2E,4E,6E)-5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-carbazol-9-yl-3-(2-carbazol-9-ylpropyl)-4,6-bis(4-fluorophenyl)nona-2,4,6-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[(2E,4E,6E)-5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-carbazol-9-yl-3-(2-carbazol-9-ylpropyl)-4,6-bis(4-fluorophenyl)nona-2,4,6-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole (CID 148711482) is 12-[(2E,4E,6E)-5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-carbazol-9-yl-3-(2-carbazol-9-ylpropyl)-4,6-bis(4-fluorophenyl)nona-2,4,6-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[(2E,4E,6E)-5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-carbazol-9-yl-3-(2-carbazol-9-ylpropyl)-4,6-bis(4-fluorophenyl)nona-2,4,6-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[(2E,4E,6E)-5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-carbazol-9-yl-3-(2-carbazol-9-ylpropyl)-4,6-bis(4-fluorophenyl)nona-2,4,6-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole is C/C(=C(CC(C)n1c2ccccc2c2ccccc21)\C(=C(C(=C/C(C)n1c2ccccc2c2ccccc21)/c1ccc(F)cc1)\n1c2ccccc2c2ccc3c4ccccc4sc3c21)c1ccc(F)cc1)n1c2ccccc2c2ccc3c4ccccc4sc3c21.
What is the InChIKey of 12-[(2E,4E,6E)-5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-carbazol-9-yl-3-(2-carbazol-9-ylpropyl)-4,6-bis(4-fluorophenyl)nona-2,4,6-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is NXHUSKFLEFZECC-YPDDNLIDSA-N. The full InChI is InChI=1S/C84H58F2N4S2/c1-50(87-71-28-12-4-20-57(71)58-21-5-13-29-72(58)87)48-69(52(3)89-75-32-16-8-24-61(75)65-44-46-67-63-26-10-18-34-77(63)91-83(67)81(65)89)79(54-38-42-56(86)43-39-54)80(90-76-33-17-9-25-62(76)66-45-47-68-64-27-11-19-35-78(64)92-84(68)82(66)90)70(53-36-40-55(85)41-37-53)49-51(2)88-73-30-14-6-22-59(73)60-23-7-15-31-74(60)88/h4-47,49-51H,48H2,1-3H3/b69-52+,70-49+,80-79+.
What are the key properties of 12-[(2E,4E,6E)-5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-carbazol-9-yl-3-(2-carbazol-9-ylpropyl)-4,6-bis(4-fluorophenyl)nona-2,4,6-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole?
12-[(2E,4E,6E)-5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-carbazol-9-yl-3-(2-carbazol-9-ylpropyl)-4,6-bis(4-fluorophenyl)nona-2,4,6-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 1225.55 g/mol, XLogP of 24.43, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(2E,4E,6E)-5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-carbazol-9-yl-3-(2-carbazol-9-ylpropyl)-4,6-bis(4-fluorophenyl)nona-2,4,6-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 148711482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).