9-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-4-yl]carbazole-2-carbonitrile

C65H42N6S — CID 170245321

IUPAC9-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-4-yl]carbazole-2-carbonitrile
SMILESN#Cc1ccc2c3ccccc3n(-c3cc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)nc(-c4cccc(S(c5ccccc5)(c5ccccc5)c5ccccc5)c4)n3)c2c1
InChIInChI=1S/C65H42N6S/c66-43-44-35-37-55-53-29-12-16-33-59(53)71(62(55)39-44)64-42-63(70-60-34-17-13-30-54(60)56-41-46(36-38-61(56)70)69-57-31-14-10-27-51(57)52-28-11-15-32-58(52)69)67-65(68-64)45-19-18-26-50(40-45)72(47-20-4-1-5-21-47,48-22-6-2-7-23-48)49-24-8-3-9-25-49/h1-42H
InChIKeyXFMUGPSDNVMKNU-UHFFFAOYSA-N
MW939.16 g/mol
LogP16.65
Rot. Bonds8

About 9-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-4-yl]carbazole-2-carbonitrile

9-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-4-yl]carbazole-2-carbonitrile (PubChem CID 170245321) has the molecular formula C65H42N6S and a molecular weight of 939.16 g/mol. Its IUPAC name is 9-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-4-yl]carbazole-2-carbonitrile.

Molecular Properties

Compound Name9-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-4-yl]carbazole-2-carbonitrile
PubChem CID170245321
Molecular FormulaC65H42N6S
Molecular Weight939.16 g/mol
Exact Mass938.32
IUPAC Name9-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-4-yl]carbazole-2-carbonitrile
SMILESN#Cc1ccc2c3ccccc3n(-c3cc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)nc(-c4cccc(S(c5ccccc5)(c5ccccc5)c5ccccc5)c4)n3)c2c1
InChIInChI=1S/C65H42N6S/c66-43-44-35-37-55-53-29-12-16-33-59(53)71(62(55)39-44)64-42-63(70-60-34-17-13-30-54(60)56-41-46(36-38-61(56)70)69-57-31-14-10-27-51(57)52-28-11-15-32-58(52)69)67-65(68-64)45-19-18-26-50(40-45)72(47-20-4-1-5-21-47,48-22-6-2-7-23-48)49-24-8-3-9-25-49/h1-42H
InChIKeyXFMUGPSDNVMKNU-UHFFFAOYSA-N
XLogP16.65
TPSA64.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.16
LogP ≤ 516.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-[9-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-2-yl]carbazol-2-yl]carbazole-3-carbonitrile
CID 170245493
[3-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane
CID 170245107
[3-[4-carbazol-9-yl-6-(3-phenylcarbazol-9-yl)pyrimidin-2-yl]-5-[tris(3-phenylphenyl)-λ4-sulfanyl]phenyl]-tris(3-phenylphenyl)-λ4-sulfane
CID 170122507
9-[4-[3-(2-phenylanilino)phenyl]-6-[3-(triphenyl-λ4-sulfanyl)phenyl]-1,3,5-triazin-2-yl]carbazole-3-carbonitrile
CID 170008371
3-(3-carbazol-9-ylcarbazol-9-yl)-4-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 142533865
9-[9-[4-[4-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazole-3,6-dicarbonitrile
CID 126734596
9-[3-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 134508127
3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476143
4-[2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile
CID 118259269
3-[4-(3-cyanophenyl)-6-(5-phenylindolo[3,2-b]carbazol-11-yl)-1,3,5-triazin-2-yl]benzonitrile
CID 144596106
3-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 147991874
6-carbazol-9-yl-9-phenylcarbazole-3-carbonitrile
CID 134597724

Frequently Asked Questions

What is the IUPAC name of 9-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-4-yl]carbazole-2-carbonitrile?
The IUPAC name of 9-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-4-yl]carbazole-2-carbonitrile (CID 170245321) is 9-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-4-yl]carbazole-2-carbonitrile.
What is the SMILES notation for 9-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-4-yl]carbazole-2-carbonitrile?
The canonical SMILES for 9-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-4-yl]carbazole-2-carbonitrile is N#Cc1ccc2c3ccccc3n(-c3cc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)nc(-c4cccc(S(c5ccccc5)(c5ccccc5)c5ccccc5)c4)n3)c2c1.
What is the InChIKey of 9-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-4-yl]carbazole-2-carbonitrile?
The InChIKey is XFMUGPSDNVMKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H42N6S/c66-43-44-35-37-55-53-29-12-16-33-59(53)71(62(55)39-44)64-42-63(70-60-34-17-13-30-54(60)56-41-46(36-38-61(56)70)69-57-31-14-10-27-51(57)52-28-11-15-32-58(52)69)67-65(68-64)45-19-18-26-50(40-45)72(47-20-4-1-5-21-47,48-22-6-2-7-23-48)49-24-8-3-9-25-49/h1-42H.
What are the key properties of 9-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-4-yl]carbazole-2-carbonitrile?
9-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-4-yl]carbazole-2-carbonitrile has a molecular weight of 939.16 g/mol, XLogP of 16.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-4-yl]carbazole-2-carbonitrile is sourced from PubChem (CID 170245321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).