5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole

C64H38N4S2 — CID 155462894

IUPAC5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c3-c3ccccc3-n3c4ccccc4c4c5sc6ccccc6c5ccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C64H38N4S2/c1-3-18-39(19-4-1)49-38-50(66-64(65-49)40-20-5-2-6-21-40)45-27-17-31-54(68-53-30-14-9-26-48(53)61-56(68)37-35-44-42-23-11-16-33-58(42)70-63(44)61)59(45)46-24-7-12-28-51(46)67-52-29-13-8-25-47(52)60-55(67)36-34-43-41-22-10-15-32-57(41)69-62(43)60/h1-38H
InChIKeyVZFNXIQPYYIIKU-UHFFFAOYSA-N
MW927.17 g/mol
LogP18.07
Rot. Bonds6

About 5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole

5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 155462894) has the molecular formula C64H38N4S2 and a molecular weight of 927.17 g/mol. Its IUPAC name is 5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID155462894
Molecular FormulaC64H38N4S2
Molecular Weight927.17 g/mol
Exact Mass926.25
IUPAC Name5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c3-c3ccccc3-n3c4ccccc4c4c5sc6ccccc6c5ccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C64H38N4S2/c1-3-18-39(19-4-1)49-38-50(66-64(65-49)40-20-5-2-6-21-40)45-27-17-31-54(68-53-30-14-9-26-48(53)61-56(68)37-35-44-42-23-11-16-33-58(42)70-63(44)61)59(45)46-24-7-12-28-51(46)67-52-29-13-8-25-47(52)60-55(67)36-34-43-41-22-10-15-32-57(41)69-62(43)60/h1-38H
InChIKeyVZFNXIQPYYIIKU-UHFFFAOYSA-N
XLogP18.07
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.17
LogP ≤ 518.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole with MolForge

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Related Compounds

9-dibenzothiophen-4-yl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]carbazole
CID 139556070
5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154692
3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664949
2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495517
5-[3-(4-dibenzothiophen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154538
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-(2,6-diphenylpyrimidin-4-yl)-2-[4-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 155785999
5-[2-(2,5,5-triphenyl-[1]benzogermolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 140804929
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 160758433
5-[2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-11-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 164962109
4-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole
CID 118154231
5-[2-(5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 140805697

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 155462894) is 5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole is c1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c3-c3ccccc3-n3c4ccccc4c4c5sc6ccccc6c5ccc43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is VZFNXIQPYYIIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38N4S2/c1-3-18-39(19-4-1)49-38-50(66-64(65-49)40-20-5-2-6-21-40)45-27-17-31-54(68-53-30-14-9-26-48(53)61-56(68)37-35-44-42-23-11-16-33-58(42)70-63(44)61)59(45)46-24-7-12-28-51(46)67-52-29-13-8-25-47(52)60-55(67)36-34-43-41-22-10-15-32-57(41)69-62(43)60/h1-38H.
What are the key properties of 5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole?
5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 927.17 g/mol, XLogP of 18.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 155462894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).