3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile

C92H84N6 — CID 139496198

IUPAC3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile
SMILESCC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc(-c4cc(-c5cccc(C#N)c5)ccc4-n4c5ccccc5c5cc6c(cc54)C(C)(C)c4ccccc4-6)ccc3-n3c4ccccc4c4cc5c(cc43)C(C)(C)c3ccccc3-5)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C92H84N6/c1-87(2,3)60-41-58(42-61(47-60)88(4,5)6)84-94-85(59-43-62(89(7,8)9)48-63(44-59)90(10,11)12)96-86(95-84)73-46-57(37-39-81(73)98-79-35-24-20-31-67(79)72-50-70-65-29-18-22-33-75(65)92(15,16)77(70)52-83(72)98)68-45-56(55-27-25-26-54(40-55)53-93)36-38-80(68)97-78-34-23-19-30-66(78)71-49-69-64-28-17-21-32-74(64)91(13,14)76(69)51-82(71)97/h17-52H,1-16H3
InChIKeyGZHMPWCVTJOSAT-UHFFFAOYSA-N
MW1273.73 g/mol
LogP24.08
Rot. Bonds7

About 3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile

3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile (PubChem CID 139496198) has the molecular formula C92H84N6 and a molecular weight of 1273.73 g/mol. Its IUPAC name is 3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile
PubChem CID139496198
Molecular FormulaC92H84N6
Molecular Weight1273.73 g/mol
Exact Mass1272.68
IUPAC Name3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile
SMILESCC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc(-c4cc(-c5cccc(C#N)c5)ccc4-n4c5ccccc5c5cc6c(cc54)C(C)(C)c4ccccc4-6)ccc3-n3c4ccccc4c4cc5c(cc43)C(C)(C)c3ccccc3-5)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C92H84N6/c1-87(2,3)60-41-58(42-61(47-60)88(4,5)6)84-94-85(59-43-62(89(7,8)9)48-63(44-59)90(10,11)12)96-86(95-84)73-46-57(37-39-81(73)98-79-35-24-20-31-67(79)72-50-70-65-29-18-22-33-75(65)92(15,16)77(70)52-83(72)98)68-45-56(55-27-25-26-54(40-55)53-93)36-38-80(68)97-78-34-23-19-30-66(78)71-49-69-64-28-17-21-32-74(64)91(13,14)76(69)51-82(71)97/h17-52H,1-16H3
InChIKeyGZHMPWCVTJOSAT-UHFFFAOYSA-N
XLogP24.08
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001273.73
LogP ≤ 524.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile with MolForge

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Related Compounds

5-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4-isocyanophenyl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 153432273
3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile
CID 140922348
3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzonitrile
CID 129225677
3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 146429626
3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[2-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
CID 162681299
3-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 137421286
3-[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495884
2-carbazol-9-yl-5-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)benzene-1,4-dicarbonitrile
CID 121328841
3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-4-[3-methyl-6-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile
CID 157056972
9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole
CID 155636561
4-[4-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]-3-carbazol-9-ylphenyl]benzonitrile
CID 139495590
9-[2-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[5-(3-cyanophenyl)-2-(3,6-diisocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3,6-dicarbonitrile;9-[2-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[5-(3-cyanophenyl)-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile;3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-(3-methylcarbazol-9-yl)phenyl]benzonitrile
CID 159051590

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile?
The IUPAC name of 3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile (CID 139496198) is 3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile?
The canonical SMILES for 3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile is CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc(-c4cc(-c5cccc(C#N)c5)ccc4-n4c5ccccc5c5cc6c(cc54)C(C)(C)c4ccccc4-6)ccc3-n3c4ccccc4c4cc5c(cc43)C(C)(C)c3ccccc3-5)n2)cc(C(C)(C)C)c1.
What is the InChIKey of 3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile?
The InChIKey is GZHMPWCVTJOSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H84N6/c1-87(2,3)60-41-58(42-61(47-60)88(4,5)6)84-94-85(59-43-62(89(7,8)9)48-63(44-59)90(10,11)12)96-86(95-84)73-46-57(37-39-81(73)98-79-35-24-20-31-67(79)72-50-70-65-29-18-22-33-75(65)92(15,16)77(70)52-83(72)98)68-45-56(55-27-25-26-54(40-55)53-93)36-38-80(68)97-78-34-23-19-30-66(78)71-49-69-64-28-17-21-32-74(64)91(13,14)76(69)51-82(71)97/h17-52H,1-16H3.
What are the key properties of 3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile?
3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile has a molecular weight of 1273.73 g/mol, XLogP of 24.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile is sourced from PubChem (CID 139496198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).