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

C84H56F2N4S2 — CID 139552775

IUPAC5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
SMILESCC(C)(c1c(-c2ccc(F)cc2)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(C(C)(C)n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1-c1ccc(F)cc1)n1c2ccccc2c2ccccc21
InChIInChI=1S/C84H56F2N4S2/c1-83(2,89-65-31-15-5-21-53(65)54-22-6-16-32-66(54)89)77-73(49-37-41-51(85)42-38-49)79(87-63-29-13-9-27-61(63)75-69(87)47-45-59-57-25-11-19-35-71(57)91-81(59)75)78(84(3,4)90-67-33-17-7-23-55(67)56-24-8-18-34-68(56)90)80(74(77)50-39-43-52(86)44-40-50)88-64-30-14-10-28-62(64)76-70(88)48-46-60-58-26-12-20-36-72(58)92-82(60)76/h5-48H,1-4H3
InChIKeyVLHJOAWJJDIZPK-UHFFFAOYSA-N
MW1223.53 g/mol
LogP24.01
Rot. Bonds8

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

5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 139552775) has the molecular formula C84H56F2N4S2 and a molecular weight of 1223.53 g/mol. Its IUPAC name is 5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID139552775
Molecular FormulaC84H56F2N4S2
Molecular Weight1223.53 g/mol
Exact Mass1222.39
IUPAC Name5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
SMILESCC(C)(c1c(-c2ccc(F)cc2)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(C(C)(C)n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1-c1ccc(F)cc1)n1c2ccccc2c2ccccc21
InChIInChI=1S/C84H56F2N4S2/c1-83(2,89-65-31-15-5-21-53(65)54-22-6-16-32-66(54)89)77-73(49-37-41-51(85)42-38-49)79(87-63-29-13-9-27-61(63)75-69(87)47-45-59-57-25-11-19-35-71(57)91-81(59)75)78(84(3,4)90-67-33-17-7-23-55(67)56-24-8-18-34-68(56)90)80(74(77)50-39-43-52(86)44-40-50)88-64-30-14-10-28-62(64)76-70(88)48-46-60-58-26-12-20-36-72(58)92-82(60)76/h5-48H,1-4H3
InChIKeyVLHJOAWJJDIZPK-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 5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole with MolForge

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Related Compounds

5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139553629
4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)benzene-1,3-dicarbonitrile
CID 139550251
5-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 167193144
12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis(3-fluorophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 139553667
4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 167165464
2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile
CID 167209100
14-[3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis(2-fluorophenyl)-5-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 163627548
2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile
CID 122435836
2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-yl-3-cyanophenyl)benzonitrile
CID 129300211
5-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 170393989
2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzonitrile
CID 170001442
5-(1H-indol-3-yl)-[1]benzothiolo[3,2-c]carbazole
CID 121429648

Frequently Asked Questions

What is the IUPAC name of 5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 139552775) is 5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole is CC(C)(c1c(-c2ccc(F)cc2)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(C(C)(C)n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1-c1ccc(F)cc1)n1c2ccccc2c2ccccc21.
What is the InChIKey of 5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is VLHJOAWJJDIZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H56F2N4S2/c1-83(2,89-65-31-15-5-21-53(65)54-22-6-16-32-66(54)89)77-73(49-37-41-51(85)42-38-49)79(87-63-29-13-9-27-61(63)75-69(87)47-45-59-57-25-11-19-35-71(57)91-81(59)75)78(84(3,4)90-67-33-17-7-23-55(67)56-24-8-18-34-68(56)90)80(74(77)50-39-43-52(86)44-40-50)88-64-30-14-10-28-62(64)76-70(88)48-46-60-58-26-12-20-36-72(58)92-82(60)76/h5-48H,1-4H3.
What are the key properties of 5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]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 5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)-4,6-bis(4-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 139552775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).