[2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]boronic acid;4-[4-[2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

C88H53BN8O2S2 — CID 159761885

IUPAC[2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]boronic acid;4-[4-[2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3sc3c(-n5c6ccccc6c6ccccc65)cccc34)n2)cc1.OB(O)c1cc(-n2c3ccccc3c3ccccc32)cc2c1sc1c(-n3c4ccccc4c4ccccc43)cccc12
InChIInChI=1S/C52H30N6S.C36H23BN2O2S/c53-31-32-25-27-34(28-26-32)51-54-50(33-13-2-1-3-14-33)55-52(56-51)42-30-35(57-43-20-8-4-15-36(43)37-16-5-9-21-44(37)57)29-41-40-19-12-24-47(49(40)59-48(41)42)58-45-22-10-6-17-38(45)39-18-7-11-23-46(39)58;40-37(41)29-21-22(38-30-15-5-1-10-23(30)24-11-2-6-16-31(24)38)20-28-27-14-9-19-34(36(27)42-35(28)29)39-32-17-7-3-12-25(32)26-13-4-8-18-33(26)39/h1-30H;1-21,40-41H
InChIKeyNEZNXONFBZKYQJ-UHFFFAOYSA-N
MW1329.39 g/mol
LogP21.23
Rot. Bonds8

About [2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]boronic acid;4-[4-[2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

[2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]boronic acid;4-[4-[2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 159761885) has the molecular formula C88H53BN8O2S2 and a molecular weight of 1329.39 g/mol. Its IUPAC name is [2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]boronic acid;4-[4-[2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name[2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]boronic acid;4-[4-[2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
PubChem CID159761885
Molecular FormulaC88H53BN8O2S2
Molecular Weight1329.39 g/mol
Exact Mass1328.38
IUPAC Name[2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]boronic acid;4-[4-[2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3sc3c(-n5c6ccccc6c6ccccc65)cccc34)n2)cc1.OB(O)c1cc(-n2c3ccccc3c3ccccc32)cc2c1sc1c(-n3c4ccccc4c4ccccc43)cccc12
InChIInChI=1S/C52H30N6S.C36H23BN2O2S/c53-31-32-25-27-34(28-26-32)51-54-50(33-13-2-1-3-14-33)55-52(56-51)42-30-35(57-43-20-8-4-15-36(43)37-16-5-9-21-44(37)57)29-41-40-19-12-24-47(49(40)59-48(41)42)58-45-22-10-6-17-38(45)39-18-7-11-23-46(39)58;40-37(41)29-21-22(38-30-15-5-1-10-23(30)24-11-2-6-16-31(24)38)20-28-27-14-9-19-34(36(27)42-35(28)29)39-32-17-7-3-12-25(32)26-13-4-8-18-33(26)39/h1-30H;1-21,40-41H
InChIKeyNEZNXONFBZKYQJ-UHFFFAOYSA-N
XLogP21.23
TPSA122.64 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001329.39
LogP ≤ 521.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

9-[6-carbazol-9-yl-4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole
CID 156548784
3,6-di(carbazol-9-yl)-9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazole
CID 90211412
(2-carbazol-9-yldibenzothiophen-4-yl)boronic acid;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole
CID 157123654
4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 172500155
9-[4-[4-[2,4-bis(3-cyanocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 138570297
3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476143
4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-[3-(3-carbazol-9-ylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139496184
4-[3-(3-carbazol-9-yl-5-cyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 146609194
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-[4-[4-phenyl-6-(6-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 169307270
9-[3-cyano-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 134476174
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

Frequently Asked Questions

What is the IUPAC name of [2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]boronic acid;4-[4-[2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of [2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]boronic acid;4-[4-[2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 159761885) is [2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]boronic acid;4-[4-[2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for [2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]boronic acid;4-[4-[2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for [2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]boronic acid;4-[4-[2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3sc3c(-n5c6ccccc6c6ccccc65)cccc34)n2)cc1.OB(O)c1cc(-n2c3ccccc3c3ccccc32)cc2c1sc1c(-n3c4ccccc4c4ccccc43)cccc12.
What is the InChIKey of [2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]boronic acid;4-[4-[2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is NEZNXONFBZKYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N6S.C36H23BN2O2S/c53-31-32-25-27-34(28-26-32)51-54-50(33-13-2-1-3-14-33)55-52(56-51)42-30-35(57-43-20-8-4-15-36(43)37-16-5-9-21-44(37)57)29-41-40-19-12-24-47(49(40)59-48(41)42)58-45-22-10-6-17-38(45)39-18-7-11-23-46(39)58;40-37(41)29-21-22(38-30-15-5-1-10-23(30)24-11-2-6-16-31(24)38)20-28-27-14-9-19-34(36(27)42-35(28)29)39-32-17-7-3-12-25(32)26-13-4-8-18-33(26)39/h1-30H;1-21,40-41H.
What are the key properties of [2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]boronic acid;4-[4-[2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
[2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]boronic acid;4-[4-[2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 1329.39 g/mol, XLogP of 21.23, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]boronic acid;4-[4-[2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 159761885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).