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

C84H56F2N4S2 — CID 139553629

IUPAC5-[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
SMILESCC(C)(c1c(-c2cccc(F)c2)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(C(C)(C)n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1-c1cccc(F)c1)n1c2ccccc2c2ccccc21
InChIInChI=1S/C84H56F2N4S2/c1-83(2,89-65-37-15-5-27-53(65)54-28-6-16-38-66(54)89)77-73(49-23-21-25-51(85)47-49)79(87-63-35-13-9-33-61(63)75-69(87)45-43-59-57-31-11-19-41-71(57)91-81(59)75)78(84(3,4)90-67-39-17-7-29-55(67)56-30-8-18-40-68(56)90)80(74(77)50-24-22-26-52(86)48-50)88-64-36-14-10-34-62(64)76-70(88)46-44-60-58-32-12-20-42-72(58)92-82(60)76/h5-48H,1-4H3
InChIKeyVXQSTGQBFYVLBG-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(3-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(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 139553629) 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(3-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(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID139553629
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(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
SMILESCC(C)(c1c(-c2cccc(F)c2)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(C(C)(C)n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1-c1cccc(F)c1)n1c2ccccc2c2ccccc21
InChIInChI=1S/C84H56F2N4S2/c1-83(2,89-65-37-15-5-27-53(65)54-28-6-16-38-66(54)89)77-73(49-23-21-25-51(85)47-49)79(87-63-35-13-9-33-61(63)75-69(87)45-43-59-57-31-11-19-41-71(57)91-81(59)75)78(84(3,4)90-67-39-17-7-29-55(67)56-30-8-18-40-68(56)90)80(74(77)50-24-22-26-52(86)48-50)88-64-36-14-10-34-62(64)76-70(88)46-44-60-58-32-12-20-42-72(58)92-82(60)76/h5-48H,1-4H3
InChIKeyVXQSTGQBFYVLBG-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(3-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(4-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139552775
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(2-carbazol-9-ylpropan-2-yl)benzene-1,3-dicarbonitrile
CID 139550251
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 170267952
5-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 167193144
5-(3-methylphenyl)-[1]benzothiolo[3,2-c]carbazole
CID 121339080
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
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-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-yl-3-cyanophenyl)benzonitrile
CID 129300211
2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile
CID 167209100
5-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 170393989
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 155446559

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(3-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(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 139553629) is 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.
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(3-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(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole is CC(C)(c1c(-c2cccc(F)c2)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(C(C)(C)n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1-c1cccc(F)c1)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(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is VXQSTGQBFYVLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H56F2N4S2/c1-83(2,89-65-37-15-5-27-53(65)54-28-6-16-38-66(54)89)77-73(49-23-21-25-51(85)47-49)79(87-63-35-13-9-33-61(63)75-69(87)45-43-59-57-31-11-19-41-71(57)91-81(59)75)78(84(3,4)90-67-39-17-7-29-55(67)56-30-8-18-40-68(56)90)80(74(77)50-24-22-26-52(86)48-50)88-64-36-14-10-34-62(64)76-70(88)46-44-60-58-32-12-20-42-72(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(3-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(3-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(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 139553629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).