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

C70H44N6 — CID 139495502

IUPAC3-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-c3cccc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)c3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1
InChIInChI=1S/C70H44N6/c71-45-46-19-17-28-51(41-46)54-37-40-65(75-61-32-15-13-29-55(61)58-42-52(35-38-63(58)75)47-20-5-1-6-21-47)60(44-54)57-31-18-34-66(67(57)70-73-68(49-24-9-3-10-25-49)72-69(74-70)50-26-11-4-12-27-50)76-62-33-16-14-30-56(62)59-43-53(36-39-64(59)76)48-22-7-2-8-23-48/h1-44H
InChIKeyFFHDXYNHWRIRPQ-UHFFFAOYSA-N
MW969.16 g/mol
LogP17.61
Rot. Bonds9

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

3-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]benzonitrile (PubChem CID 139495502) has the molecular formula C70H44N6 and a molecular weight of 969.16 g/mol. Its IUPAC name is 3-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
PubChem CID139495502
Molecular FormulaC70H44N6
Molecular Weight969.16 g/mol
Exact Mass968.36
IUPAC Name3-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-c3cccc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)c3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1
InChIInChI=1S/C70H44N6/c71-45-46-19-17-28-51(41-46)54-37-40-65(75-61-32-15-13-29-55(61)58-42-52(35-38-63(58)75)47-20-5-1-6-21-47)60(44-54)57-31-18-34-66(67(57)70-73-68(49-24-9-3-10-25-49)72-69(74-70)50-26-11-4-12-27-50)76-62-33-16-14-30-56(62)59-43-53(36-39-64(59)76)48-22-7-2-8-23-48/h1-44H
InChIKeyFFHDXYNHWRIRPQ-UHFFFAOYSA-N
XLogP17.61
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.16
LogP ≤ 517.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]phenyl]benzonitrile
CID 139495509
4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]phenyl]benzonitrile
CID 139495805
3-[4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[3-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile;3-[4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 161415929
3-[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;3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]-3-[3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 160750615
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-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]benzonitrile
CID 153432288
3-[9-[2-[2-[3-(3-cyanophenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 138554404
4-[9-[2-[3-[2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 162500780
4-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421119
9-[4-(4-cyanophenyl)-2-[3-(3,6-diisocyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 153432138
3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 170134707
2-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-[3-[3,6-bis(4-methylphenyl)carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495747

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 3-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]benzonitrile (CID 139495502) is 3-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 3-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]benzonitrile is N#Cc1cccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-c3cccc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)c3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.
What is the InChIKey of 3-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]benzonitrile?
The InChIKey is FFHDXYNHWRIRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H44N6/c71-45-46-19-17-28-51(41-46)54-37-40-65(75-61-32-15-13-29-55(61)58-42-52(35-38-63(58)75)47-20-5-1-6-21-47)60(44-54)57-31-18-34-66(67(57)70-73-68(49-24-9-3-10-25-49)72-69(74-70)50-26-11-4-12-27-50)76-62-33-16-14-30-56(62)59-43-53(36-39-64(59)76)48-22-7-2-8-23-48/h1-44H.
What are the key properties of 3-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]benzonitrile?
3-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 969.16 g/mol, XLogP of 17.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 139495502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).