9-[4-[3-(2-phenylanilino)phenyl]-6-[3-(triphenyl-λ4-sulfanyl)phenyl]-1,3,5-triazin-2-yl]carbazole-3-carbonitrile

C58H40N6S — CID 170008371

IUPAC9-[4-[3-(2-phenylanilino)phenyl]-6-[3-(triphenyl-λ4-sulfanyl)phenyl]-1,3,5-triazin-2-yl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1nc(-c2cccc(Nc3ccccc3-c3ccccc3)c2)nc(-c2cccc(S(c3ccccc3)(c3ccccc3)c3ccccc3)c2)n1
InChIInChI=1S/C58H40N6S/c59-40-41-35-36-55-52(37-41)51-32-14-16-34-54(51)64(55)58-62-56(43-21-17-23-45(38-43)60-53-33-15-13-31-50(53)42-19-5-1-6-20-42)61-57(63-58)44-22-18-30-49(39-44)65(46-24-7-2-8-25-46,47-26-9-3-10-27-47)48-28-11-4-12-29-48/h1-39,60H
InChIKeyLCYVPNFRSZTTAO-UHFFFAOYSA-N
MW853.07 g/mol
LogP14.93
Rot. Bonds10

About 9-[4-[3-(2-phenylanilino)phenyl]-6-[3-(triphenyl-λ4-sulfanyl)phenyl]-1,3,5-triazin-2-yl]carbazole-3-carbonitrile

9-[4-[3-(2-phenylanilino)phenyl]-6-[3-(triphenyl-λ4-sulfanyl)phenyl]-1,3,5-triazin-2-yl]carbazole-3-carbonitrile (PubChem CID 170008371) has the molecular formula C58H40N6S and a molecular weight of 853.07 g/mol. Its IUPAC name is 9-[4-[3-(2-phenylanilino)phenyl]-6-[3-(triphenyl-λ4-sulfanyl)phenyl]-1,3,5-triazin-2-yl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[4-[3-(2-phenylanilino)phenyl]-6-[3-(triphenyl-λ4-sulfanyl)phenyl]-1,3,5-triazin-2-yl]carbazole-3-carbonitrile
PubChem CID170008371
Molecular FormulaC58H40N6S
Molecular Weight853.07 g/mol
Exact Mass852.30
IUPAC Name9-[4-[3-(2-phenylanilino)phenyl]-6-[3-(triphenyl-λ4-sulfanyl)phenyl]-1,3,5-triazin-2-yl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1nc(-c2cccc(Nc3ccccc3-c3ccccc3)c2)nc(-c2cccc(S(c3ccccc3)(c3ccccc3)c3ccccc3)c2)n1
InChIInChI=1S/C58H40N6S/c59-40-41-35-36-55-52(37-41)51-32-14-16-34-54(51)64(55)58-62-56(43-21-17-23-45(38-43)60-53-33-15-13-31-50(53)42-19-5-1-6-20-42)61-57(63-58)44-22-18-30-49(39-44)65(46-24-7-2-8-25-46,47-26-9-3-10-27-47)48-28-11-4-12-29-48/h1-39,60H
InChIKeyLCYVPNFRSZTTAO-UHFFFAOYSA-N
XLogP14.93
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.07
LogP ≤ 514.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
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-[3-[4-[3-(3-cyanophenyl)-5-[2-(4-phenylphenyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4-phenylphenyl)anilino]phenyl]benzonitrile
CID 129225843
2-phenyl-N-[3-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 121360373
4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)benzonitrile
CID 170445850
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 137414465
3-[4-(3-cyanophenyl)-6-(5-phenylindolo[3,2-b]carbazol-11-yl)-1,3,5-triazin-2-yl]benzonitrile
CID 144596106
9-[3-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 134508127
9-[3-cyano-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 134476174
3-[4-carbazol-9-yl-6-[4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 166983956
N-(3-carbazol-9-ylphenyl)-2-phenylaniline
CID 70950994

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-(2-phenylanilino)phenyl]-6-[3-(triphenyl-λ4-sulfanyl)phenyl]-1,3,5-triazin-2-yl]carbazole-3-carbonitrile?
The IUPAC name of 9-[4-[3-(2-phenylanilino)phenyl]-6-[3-(triphenyl-λ4-sulfanyl)phenyl]-1,3,5-triazin-2-yl]carbazole-3-carbonitrile (CID 170008371) is 9-[4-[3-(2-phenylanilino)phenyl]-6-[3-(triphenyl-λ4-sulfanyl)phenyl]-1,3,5-triazin-2-yl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[4-[3-(2-phenylanilino)phenyl]-6-[3-(triphenyl-λ4-sulfanyl)phenyl]-1,3,5-triazin-2-yl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[4-[3-(2-phenylanilino)phenyl]-6-[3-(triphenyl-λ4-sulfanyl)phenyl]-1,3,5-triazin-2-yl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1nc(-c2cccc(Nc3ccccc3-c3ccccc3)c2)nc(-c2cccc(S(c3ccccc3)(c3ccccc3)c3ccccc3)c2)n1.
What is the InChIKey of 9-[4-[3-(2-phenylanilino)phenyl]-6-[3-(triphenyl-λ4-sulfanyl)phenyl]-1,3,5-triazin-2-yl]carbazole-3-carbonitrile?
The InChIKey is LCYVPNFRSZTTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N6S/c59-40-41-35-36-55-52(37-41)51-32-14-16-34-54(51)64(55)58-62-56(43-21-17-23-45(38-43)60-53-33-15-13-31-50(53)42-19-5-1-6-20-42)61-57(63-58)44-22-18-30-49(39-44)65(46-24-7-2-8-25-46,47-26-9-3-10-27-47)48-28-11-4-12-29-48/h1-39,60H.
What are the key properties of 9-[4-[3-(2-phenylanilino)phenyl]-6-[3-(triphenyl-λ4-sulfanyl)phenyl]-1,3,5-triazin-2-yl]carbazole-3-carbonitrile?
9-[4-[3-(2-phenylanilino)phenyl]-6-[3-(triphenyl-λ4-sulfanyl)phenyl]-1,3,5-triazin-2-yl]carbazole-3-carbonitrile has a molecular weight of 853.07 g/mol, XLogP of 14.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3-(2-phenylanilino)phenyl]-6-[3-(triphenyl-λ4-sulfanyl)phenyl]-1,3,5-triazin-2-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 170008371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).