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

C77H49N7S — CID 170245493

IUPAC9-[9-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-2-yl]carbazol-2-yl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1ccc2c3ccccc3n(-c3nc(-c4cccc(S(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)n3)c2c1
InChIInChI=1S/C77H49N7S/c78-50-51-39-43-73-65(45-51)62-32-13-17-36-70(62)82(73)54-40-42-64-61-31-12-19-38-72(61)84(75(64)48-54)77-79-67(52-21-20-28-58(46-52)85(55-22-4-1-5-23-55,56-24-6-2-7-25-56)57-26-8-3-9-27-57)49-76(80-77)83-71-37-18-14-33-63(71)66-47-53(41-44-74(66)83)81-68-34-15-10-29-59(68)60-30-11-16-35-69(60)81/h1-49H
InChIKeyLNSFJWTXVSRAMS-UHFFFAOYSA-N
MW1104.36 g/mol
LogP19.74
Rot. Bonds9

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

9-[9-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-2-yl]carbazol-2-yl]carbazole-3-carbonitrile (PubChem CID 170245493) has the molecular formula C77H49N7S and a molecular weight of 1104.36 g/mol. Its IUPAC name is 9-[9-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-2-yl]carbazol-2-yl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[9-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-2-yl]carbazol-2-yl]carbazole-3-carbonitrile
PubChem CID170245493
Molecular FormulaC77H49N7S
Molecular Weight1104.36 g/mol
Exact Mass1103.38
IUPAC Name9-[9-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-2-yl]carbazol-2-yl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1ccc2c3ccccc3n(-c3nc(-c4cccc(S(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)n3)c2c1
InChIInChI=1S/C77H49N7S/c78-50-51-39-43-73-65(45-51)62-32-13-17-36-70(62)82(73)54-40-42-64-61-31-12-19-38-72(61)84(75(64)48-54)77-79-67(52-21-20-28-58(46-52)85(55-22-4-1-5-23-55,56-24-6-2-7-25-56)57-26-8-3-9-27-57)49-76(80-77)83-71-37-18-14-33-63(71)66-47-53(41-44-74(66)83)81-68-34-15-10-29-59(68)60-30-11-16-35-69(60)81/h1-49H
InChIKeyLNSFJWTXVSRAMS-UHFFFAOYSA-N
XLogP19.74
TPSA69.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001104.36
LogP ≤ 519.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-4-yl]carbazole-2-carbonitrile
CID 170245321
[4-[2,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenyl-λ4-sulfane
CID 170245583
3-[4-[2,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]benzonitrile;3-[4-[4,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile;3-[4-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]benzonitrile
CID 159742587
3-[2-[3,6-bis(3-carbazol-9-ylphenyl)carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 90088595
[4-[6-(2-carbazol-9-ylcarbazol-9-yl)-2-(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylsilane
CID 169282069
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
[3-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane
CID 170245107
9-[4-[3-(2-phenylanilino)phenyl]-6-[3-(triphenyl-λ4-sulfanyl)phenyl]-1,3,5-triazin-2-yl]carbazole-3-carbonitrile
CID 170008371
4-[2-[3-[9-[4-[3-[3-[3-[9-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]phenyl]-5-phenylphenyl]phenyl]carbazol-3-yl]carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 118259418
[3,5-bis(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]-triphenyl-λ4-sulfane
CID 170108878
2-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;9-(2,6-diphenylpyrimidin-4-yl)-2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole;2-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;3-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole
CID 160766237
[4-[2-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylsilane
CID 169282017

Frequently Asked Questions

What is the IUPAC name of 9-[9-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-2-yl]carbazol-2-yl]carbazole-3-carbonitrile?
The IUPAC name of 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) is 9-[9-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-2-yl]carbazol-2-yl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[9-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-2-yl]carbazol-2-yl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[9-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-2-yl]carbazol-2-yl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc2c3ccccc3n(-c3nc(-c4cccc(S(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)n3)c2c1.
What is the InChIKey of 9-[9-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-2-yl]carbazol-2-yl]carbazole-3-carbonitrile?
The InChIKey is LNSFJWTXVSRAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H49N7S/c78-50-51-39-43-73-65(45-51)62-32-13-17-36-70(62)82(73)54-40-42-64-61-31-12-19-38-72(61)84(75(64)48-54)77-79-67(52-21-20-28-58(46-52)85(55-22-4-1-5-23-55,56-24-6-2-7-25-56)57-26-8-3-9-27-57)49-76(80-77)83-71-37-18-14-33-63(71)66-47-53(41-44-74(66)83)81-68-34-15-10-29-59(68)60-30-11-16-35-69(60)81/h1-49H.
What are the key properties of 9-[9-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-2-yl]carbazol-2-yl]carbazole-3-carbonitrile?
9-[9-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-2-yl]carbazol-2-yl]carbazole-3-carbonitrile has a molecular weight of 1104.36 g/mol, XLogP of 19.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[9-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-2-yl]carbazol-2-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 170245493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).