2,5-di(carbazol-9-yl)-3-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-(2-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile

C96H52N6S2 — CID 167282553

IUPAC2,5-di(carbazol-9-yl)-3-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-(2-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3cc(-c4cccc5ccc6ccccc6c45)ccc3c3ccc4c5ccccc5sc4c32)c(C#N)c(-n2c3ccccc3c3ccccc32)c1-n1c2cc(-c3cc4ccccc4c4ccccc34)ccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C96H52N6S2/c97-53-78-90(100-82-36-15-9-29-67(82)68-30-10-16-37-83(68)100)92(102-85-52-59(77-50-57-21-2-3-23-60(57)63-25-5-6-26-64(63)77)43-45-70(85)74-47-49-76-72-32-12-18-39-87(72)104-96(76)94(74)102)79(54-98)89(99-80-34-13-7-27-65(80)66-28-8-14-35-81(66)99)91(78)101-84-51-58(62-33-19-22-56-41-40-55-20-1-4-24-61(55)88(56)62)42-44-69(84)73-46-48-75-71-31-11-17-38-86(71)103-95(75)93(73)101/h1-52H
InChIKeyIEZRQVUBRVQYRP-UHFFFAOYSA-N
MW1353.65 g/mol
LogP26.50
Rot. Bonds6

About 2,5-di(carbazol-9-yl)-3-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-(2-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile

2,5-di(carbazol-9-yl)-3-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-(2-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile (PubChem CID 167282553) has the molecular formula C96H52N6S2 and a molecular weight of 1353.65 g/mol. Its IUPAC name is 2,5-di(carbazol-9-yl)-3-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-(2-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,5-di(carbazol-9-yl)-3-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-(2-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
PubChem CID167282553
Molecular FormulaC96H52N6S2
Molecular Weight1353.65 g/mol
Exact Mass1352.37
IUPAC Name2,5-di(carbazol-9-yl)-3-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-(2-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3cc(-c4cccc5ccc6ccccc6c45)ccc3c3ccc4c5ccccc5sc4c32)c(C#N)c(-n2c3ccccc3c3ccccc32)c1-n1c2cc(-c3cc4ccccc4c4ccccc34)ccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C96H52N6S2/c97-53-78-90(100-82-36-15-9-29-67(82)68-30-10-16-37-83(68)100)92(102-85-52-59(77-50-57-21-2-3-23-60(57)63-25-5-6-26-64(63)77)43-45-70(85)74-47-49-76-72-32-12-18-39-87(72)104-96(76)94(74)102)79(54-98)89(99-80-34-13-7-27-65(80)66-28-8-14-35-81(66)99)91(78)101-84-51-58(62-33-19-22-56-41-40-55-20-1-4-24-61(55)88(56)62)42-44-69(84)73-46-48-75-71-31-11-17-38-86(71)103-95(75)93(73)101/h1-52H
InChIKeyIEZRQVUBRVQYRP-UHFFFAOYSA-N
XLogP26.50
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001353.65
LogP ≤ 526.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,5-di(carbazol-9-yl)-3-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-(2-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile with MolForge

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Related Compounds

2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 167282558
2,3,5-tri(carbazol-9-yl)-6-(3-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166567186
2,3,5-tri(carbazol-9-yl)-6-[2-(2-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile
CID 166567200
2,3,5-tri(carbazol-9-yl)-6-(2-phenanthren-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 166566845
2,4,6-tri(carbazol-9-yl)-3-isocyano-5-(2-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
CID 166567193
2,3,5-tri(carbazol-9-yl)-6-[2-(3-phenylnaphthalen-2-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile
CID 166566938
2-[3-(2-tert-butylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tri(carbazol-9-yl)benzene-1,4-dicarbonitrile
CID 166566832
2,4,6-tri(carbazol-9-yl)-5-[3-(2-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile
CID 167282595
2,5-di(carbazol-9-yl)-3-[8-[12-[2,5-di(carbazol-9-yl)-3,6-dicyano-4-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-2-(2-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-[3-ethenyl-2-(3-methyl-1-benzothiophen-2-yl)-4-(2-phenylphenyl)indol-1-yl]benzene-1,4-dicarbonitrile
CID 167282838
2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile
CID 139442068
4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
CID 164819589
2,3,5-tri(carbazol-9-yl)-6-(2-fluoranthen-3-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 166567207

Frequently Asked Questions

What is the IUPAC name of 2,5-di(carbazol-9-yl)-3-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-(2-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2,5-di(carbazol-9-yl)-3-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-(2-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile (CID 167282553) is 2,5-di(carbazol-9-yl)-3-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-(2-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,5-di(carbazol-9-yl)-3-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-(2-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,5-di(carbazol-9-yl)-3-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-(2-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3cc(-c4cccc5ccc6ccccc6c45)ccc3c3ccc4c5ccccc5sc4c32)c(C#N)c(-n2c3ccccc3c3ccccc32)c1-n1c2cc(-c3cc4ccccc4c4ccccc34)ccc2c2ccc3c4ccccc4sc3c21.
What is the InChIKey of 2,5-di(carbazol-9-yl)-3-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-(2-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile?
The InChIKey is IEZRQVUBRVQYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H52N6S2/c97-53-78-90(100-82-36-15-9-29-67(82)68-30-10-16-37-83(68)100)92(102-85-52-59(77-50-57-21-2-3-23-60(57)63-25-5-6-26-64(63)77)43-45-70(85)74-47-49-76-72-32-12-18-39-87(72)104-96(76)94(74)102)79(54-98)89(99-80-34-13-7-27-65(80)66-28-8-14-35-81(66)99)91(78)101-84-51-58(62-33-19-22-56-41-40-55-20-1-4-24-61(55)88(56)62)42-44-69(84)73-46-48-75-71-31-11-17-38-86(71)103-95(75)93(73)101/h1-52H.
What are the key properties of 2,5-di(carbazol-9-yl)-3-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-(2-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile?
2,5-di(carbazol-9-yl)-3-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-(2-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile has a molecular weight of 1353.65 g/mol, XLogP of 26.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(carbazol-9-yl)-3-(2-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-(2-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 167282553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).