5-[3,5-bis[3,5-dicyano-4-(3,6-dimethylcarbazol-9-yl)phenyl]-2,4,6-triphenylphenyl]-2-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile

C90H59N9 — CID 155030513

IUPAC5-[3,5-bis[3,5-dicyano-4-(3,6-dimethylcarbazol-9-yl)phenyl]-2,4,6-triphenylphenyl]-2-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
SMILESCC1=Cc2c(n(-c3c(C#N)cc(-c4c(-c5ccccc5)c(-c5cc(C#N)c(-n6c7ccc(C)cc7c7cc(C)ccc76)c(C#N)c5)c(-c5ccccc5)c(-c5cc(C#N)c(-n6c7ccc(C)cc7c7cc(C)ccc76)c(C#N)c5)c4-c4ccccc4)cc3C#N)c3ccc(C)cc23)CC1
InChIInChI=1S/C90H59N9/c1-52-22-28-76-70(34-52)71-35-53(2)23-29-77(71)97(76)88-64(46-91)40-61(41-65(88)47-92)85-82(58-16-10-7-11-17-58)86(62-42-66(48-93)89(67(43-62)49-94)98-78-30-24-54(3)36-72(78)73-37-55(4)25-31-79(73)98)84(60-20-14-9-15-21-60)87(83(85)59-18-12-8-13-19-59)63-44-68(50-95)90(69(45-63)51-96)99-80-32-26-56(5)38-74(80)75-39-57(6)27-33-81(75)99/h7-26,28-32,34-45H,27,33H2,1-6H3
InChIKeyNOWBTRPTXFKNDN-UHFFFAOYSA-N
MW1266.52 g/mol
LogP21.95
Rot. Bonds9

About 5-[3,5-bis[3,5-dicyano-4-(3,6-dimethylcarbazol-9-yl)phenyl]-2,4,6-triphenylphenyl]-2-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile

5-[3,5-bis[3,5-dicyano-4-(3,6-dimethylcarbazol-9-yl)phenyl]-2,4,6-triphenylphenyl]-2-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile (PubChem CID 155030513) has the molecular formula C90H59N9 and a molecular weight of 1266.52 g/mol. Its IUPAC name is 5-[3,5-bis[3,5-dicyano-4-(3,6-dimethylcarbazol-9-yl)phenyl]-2,4,6-triphenylphenyl]-2-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[3,5-bis[3,5-dicyano-4-(3,6-dimethylcarbazol-9-yl)phenyl]-2,4,6-triphenylphenyl]-2-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
PubChem CID155030513
Molecular FormulaC90H59N9
Molecular Weight1266.52 g/mol
Exact Mass1265.49
IUPAC Name5-[3,5-bis[3,5-dicyano-4-(3,6-dimethylcarbazol-9-yl)phenyl]-2,4,6-triphenylphenyl]-2-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
SMILESCC1=Cc2c(n(-c3c(C#N)cc(-c4c(-c5ccccc5)c(-c5cc(C#N)c(-n6c7ccc(C)cc7c7cc(C)ccc76)c(C#N)c5)c(-c5ccccc5)c(-c5cc(C#N)c(-n6c7ccc(C)cc7c7cc(C)ccc76)c(C#N)c5)c4-c4ccccc4)cc3C#N)c3ccc(C)cc23)CC1
InChIInChI=1S/C90H59N9/c1-52-22-28-76-70(34-52)71-35-53(2)23-29-77(71)97(76)88-64(46-91)40-61(41-65(88)47-92)85-82(58-16-10-7-11-17-58)86(62-42-66(48-93)89(67(43-62)49-94)98-78-30-24-54(3)36-72(78)73-37-55(4)25-31-79(73)98)84(60-20-14-9-15-21-60)87(83(85)59-18-12-8-13-19-59)63-44-68(50-95)90(69(45-63)51-96)99-80-32-26-56(5)38-74(80)75-39-57(6)27-33-81(75)99/h7-26,28-32,34-45H,27,33H2,1-6H3
InChIKeyNOWBTRPTXFKNDN-UHFFFAOYSA-N
XLogP21.95
TPSA157.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001266.52
LogP ≤ 521.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[3,5-bis[3,5-dicyano-4-(3,6-dimethylcarbazol-9-yl)phenyl]-2,4,6-triphenylphenyl]-2-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile with MolForge

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Related Compounds

4-[3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 166759116
5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile
CID 170670810
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
9-[4-[5-[5-[4-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]-3,6-dimethylcarbazole
CID 163762586
4-[3,5-bis[2-(3-methylcarbazol-9-yl)phenyl]-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 166759184
5-[4-(3-methylcarbazol-9-yl)phenyl]-2,3-diphenylbenzonitrile
CID 156678725
3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
CID 137369312
4-[2,3-bis(3-methylcarbazol-9-yl)phenyl]-2-phenylbenzonitrile
CID 156678684
2,6-bis(3,6-dimethylcarbazol-9-yl)-3,5-diphenyl-4-(N-phenylanilino)benzonitrile
CID 137369299
2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139441530
3,6-dimethyl-9-[2,3,4-tris(3,6-dimethylcarbazol-9-yl)-5-(2,6-dimethyl-4-pyridinyl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 151051040
2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,5-dimethylbenzonitrile
CID 140705080

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis[3,5-dicyano-4-(3,6-dimethylcarbazol-9-yl)phenyl]-2,4,6-triphenylphenyl]-2-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[3,5-bis[3,5-dicyano-4-(3,6-dimethylcarbazol-9-yl)phenyl]-2,4,6-triphenylphenyl]-2-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile (CID 155030513) is 5-[3,5-bis[3,5-dicyano-4-(3,6-dimethylcarbazol-9-yl)phenyl]-2,4,6-triphenylphenyl]-2-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[3,5-bis[3,5-dicyano-4-(3,6-dimethylcarbazol-9-yl)phenyl]-2,4,6-triphenylphenyl]-2-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[3,5-bis[3,5-dicyano-4-(3,6-dimethylcarbazol-9-yl)phenyl]-2,4,6-triphenylphenyl]-2-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile is CC1=Cc2c(n(-c3c(C#N)cc(-c4c(-c5ccccc5)c(-c5cc(C#N)c(-n6c7ccc(C)cc7c7cc(C)ccc76)c(C#N)c5)c(-c5ccccc5)c(-c5cc(C#N)c(-n6c7ccc(C)cc7c7cc(C)ccc76)c(C#N)c5)c4-c4ccccc4)cc3C#N)c3ccc(C)cc23)CC1.
What is the InChIKey of 5-[3,5-bis[3,5-dicyano-4-(3,6-dimethylcarbazol-9-yl)phenyl]-2,4,6-triphenylphenyl]-2-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile?
The InChIKey is NOWBTRPTXFKNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H59N9/c1-52-22-28-76-70(34-52)71-35-53(2)23-29-77(71)97(76)88-64(46-91)40-61(41-65(88)47-92)85-82(58-16-10-7-11-17-58)86(62-42-66(48-93)89(67(43-62)49-94)98-78-30-24-54(3)36-72(78)73-37-55(4)25-31-79(73)98)84(60-20-14-9-15-21-60)87(83(85)59-18-12-8-13-19-59)63-44-68(50-95)90(69(45-63)51-96)99-80-32-26-56(5)38-74(80)75-39-57(6)27-33-81(75)99/h7-26,28-32,34-45H,27,33H2,1-6H3.
What are the key properties of 5-[3,5-bis[3,5-dicyano-4-(3,6-dimethylcarbazol-9-yl)phenyl]-2,4,6-triphenylphenyl]-2-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile?
5-[3,5-bis[3,5-dicyano-4-(3,6-dimethylcarbazol-9-yl)phenyl]-2,4,6-triphenylphenyl]-2-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile has a molecular weight of 1266.52 g/mol, XLogP of 21.95, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis[3,5-dicyano-4-(3,6-dimethylcarbazol-9-yl)phenyl]-2,4,6-triphenylphenyl]-2-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 155030513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).