4-[3-dibenzothiophen-1-yl-5-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile

C52H31N5S — CID 167027376

IUPAC4-[3-dibenzothiophen-1-yl-5-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4cccc5c4c4ccccc4n5-c4ccccc4)n3)cc(-c3cccc4sc5ccccc5c34)c2)cc1
InChIInChI=1S/C52H31N5S/c53-32-33-25-27-34(28-26-33)36-29-37(40-19-12-24-47-49(40)42-18-8-10-23-46(42)58-47)31-38(30-36)51-54-50(35-13-3-1-4-14-35)55-52(56-51)43-20-11-22-45-48(43)41-17-7-9-21-44(41)57(45)39-15-5-2-6-16-39/h1-31H
InChIKeyKUMQKMBFXDMYAC-UHFFFAOYSA-N
MW757.92 g/mol
LogP13.54
Rot. Bonds6

About 4-[3-dibenzothiophen-1-yl-5-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile

4-[3-dibenzothiophen-1-yl-5-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 167027376) has the molecular formula C52H31N5S and a molecular weight of 757.92 g/mol. Its IUPAC name is 4-[3-dibenzothiophen-1-yl-5-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-dibenzothiophen-1-yl-5-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID167027376
Molecular FormulaC52H31N5S
Molecular Weight757.92 g/mol
Exact Mass757.23
IUPAC Name4-[3-dibenzothiophen-1-yl-5-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4cccc5c4c4ccccc4n5-c4ccccc4)n3)cc(-c3cccc4sc5ccccc5c34)c2)cc1
InChIInChI=1S/C52H31N5S/c53-32-33-25-27-34(28-26-33)36-29-37(40-19-12-24-47-49(40)42-18-8-10-23-46(42)58-47)31-38(30-36)51-54-50(35-13-3-1-4-14-35)55-52(56-51)43-20-11-22-45-48(43)41-17-7-9-21-44(41)57(45)39-15-5-2-6-16-39/h1-31H
InChIKeyKUMQKMBFXDMYAC-UHFFFAOYSA-N
XLogP13.54
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.92
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[8-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole
CID 160649788
4-[9-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 174273676
9-[2-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylphenyl]-2-phenyl-5-(9-phenylcarbazol-4-yl)carbazole
CID 174271172
4-[3-[4-dibenzothiophen-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole
CID 146572660
4-[4-dibenzothiophen-3-yl-6-[2-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 165107113
4-[4-dibenzothiophen-3-yl-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 165098762
4-[4-[4-phenyl-6-[3-(9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 118634452
9-phenyl-3-[4-phenyl-6-(8-phenyldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]carbazole
CID 163512254
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-5-(9-phenylcarbazol-4-yl)carbazole-3-carbonitrile
CID 174269927
9-[4-(4-phenylphenyl)phenyl]-4-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 166984413
4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole
CID 146491338
2,4-di(dibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 164984529

Frequently Asked Questions

What is the IUPAC name of 4-[3-dibenzothiophen-1-yl-5-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 4-[3-dibenzothiophen-1-yl-5-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 167027376) is 4-[3-dibenzothiophen-1-yl-5-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-dibenzothiophen-1-yl-5-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-dibenzothiophen-1-yl-5-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4cccc5c4c4ccccc4n5-c4ccccc4)n3)cc(-c3cccc4sc5ccccc5c34)c2)cc1.
What is the InChIKey of 4-[3-dibenzothiophen-1-yl-5-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is KUMQKMBFXDMYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N5S/c53-32-33-25-27-34(28-26-33)36-29-37(40-19-12-24-47-49(40)42-18-8-10-23-46(42)58-47)31-38(30-36)51-54-50(35-13-3-1-4-14-35)55-52(56-51)43-20-11-22-45-48(43)41-17-7-9-21-44(41)57(45)39-15-5-2-6-16-39/h1-31H.
What are the key properties of 4-[3-dibenzothiophen-1-yl-5-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?
4-[3-dibenzothiophen-1-yl-5-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 757.92 g/mol, XLogP of 13.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-dibenzothiophen-1-yl-5-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 167027376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).