2-[2-bromo-4,6-bis[10-(3,5-dimethylphenyl)phenazin-5-yl]phenyl]benzene-1,3,5-tricarbonitrile

C55H38BrN7 — CID 155673815

IUPAC2-[2-bromo-4,6-bis[10-(3,5-dimethylphenyl)phenazin-5-yl]phenyl]benzene-1,3,5-tricarbonitrile
SMILESCc1cc(C)cc(N2c3ccccc3N(c3cc(Br)c(-c4c(C#N)cc(C#N)cc4C#N)c(N4c5ccccc5N(c5cc(C)cc(C)c5)c5ccccc54)c3)c3ccccc32)c1
InChIInChI=1S/C55H38BrN7/c1-34-21-35(2)24-41(23-34)60-45-13-5-7-15-47(45)62(48-16-8-6-14-46(48)60)43-29-44(56)55(54-39(32-58)27-38(31-57)28-40(54)33-59)53(30-43)63-51-19-11-9-17-49(51)61(50-18-10-12-20-52(50)63)42-25-36(3)22-37(4)26-42/h5-30H,1-4H3
InChIKeyFQZZRSRQCWXXKL-UHFFFAOYSA-N
MW876.86 g/mol
LogP15.47
Rot. Bonds5

About 2-[2-bromo-4,6-bis[10-(3,5-dimethylphenyl)phenazin-5-yl]phenyl]benzene-1,3,5-tricarbonitrile

2-[2-bromo-4,6-bis[10-(3,5-dimethylphenyl)phenazin-5-yl]phenyl]benzene-1,3,5-tricarbonitrile (PubChem CID 155673815) has the molecular formula C55H38BrN7 and a molecular weight of 876.86 g/mol. Its IUPAC name is 2-[2-bromo-4,6-bis[10-(3,5-dimethylphenyl)phenazin-5-yl]phenyl]benzene-1,3,5-tricarbonitrile.

Molecular Properties

Compound Name2-[2-bromo-4,6-bis[10-(3,5-dimethylphenyl)phenazin-5-yl]phenyl]benzene-1,3,5-tricarbonitrile
PubChem CID155673815
Molecular FormulaC55H38BrN7
Molecular Weight876.86 g/mol
Exact Mass875.24
IUPAC Name2-[2-bromo-4,6-bis[10-(3,5-dimethylphenyl)phenazin-5-yl]phenyl]benzene-1,3,5-tricarbonitrile
SMILESCc1cc(C)cc(N2c3ccccc3N(c3cc(Br)c(-c4c(C#N)cc(C#N)cc4C#N)c(N4c5ccccc5N(c5cc(C)cc(C)c5)c5ccccc54)c3)c3ccccc32)c1
InChIInChI=1S/C55H38BrN7/c1-34-21-35(2)24-41(23-34)60-45-13-5-7-15-47(45)62(48-16-8-6-14-46(48)60)43-29-44(56)55(54-39(32-58)27-38(31-57)28-40(54)33-59)53(30-43)63-51-19-11-9-17-49(51)61(50-18-10-12-20-52(50)63)42-25-36(3)22-37(4)26-42/h5-30H,1-4H3
InChIKeyFQZZRSRQCWXXKL-UHFFFAOYSA-N
XLogP15.47
TPSA84.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.86
LogP ≤ 515.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(10-phenylphenazin-5-yl)phenyl]benzene-1,3,5-tricarbonitrile
CID 122435734
11-tert-butyl-8,14-bis(3,5-dimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-4-carbonitrile
CID 156690569
3-[3-cyano-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)phenyl]-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)benzonitrile
CID 158925413
2-[4-(2-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-3-(2,4,6-tricyanophenyl)phenyl]benzene-1,3,5-tricarbonitrile
CID 122430999
2-bromobenzene-1,3,5-tricarbonitrile
CID 12575939
10-(3-methyl-5-phenoxazin-10-ylphenyl)phenoxazine
CID 145413452
2-(3-phenylphenyl)benzene-1,3,5-tricarbonitrile
CID 126496826
10-(3,5-dimethylphenyl)-3-iodophenoxazine
CID 145383930
12,28-bis(3,5-dimethylphenyl)-15,25-bis(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile
CID 176851723
2-bromo-5-methylbenzonitrile
CID 12557201
4-(2-carbazol-9-ylphenyl)-5-(4-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile
CID 155080495
4-(3,5-dimethylphenyl)-3,5-dimethylbenzonitrile
CID 90908719

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4,6-bis[10-(3,5-dimethylphenyl)phenazin-5-yl]phenyl]benzene-1,3,5-tricarbonitrile?
The IUPAC name of 2-[2-bromo-4,6-bis[10-(3,5-dimethylphenyl)phenazin-5-yl]phenyl]benzene-1,3,5-tricarbonitrile (CID 155673815) is 2-[2-bromo-4,6-bis[10-(3,5-dimethylphenyl)phenazin-5-yl]phenyl]benzene-1,3,5-tricarbonitrile.
What is the SMILES notation for 2-[2-bromo-4,6-bis[10-(3,5-dimethylphenyl)phenazin-5-yl]phenyl]benzene-1,3,5-tricarbonitrile?
The canonical SMILES for 2-[2-bromo-4,6-bis[10-(3,5-dimethylphenyl)phenazin-5-yl]phenyl]benzene-1,3,5-tricarbonitrile is Cc1cc(C)cc(N2c3ccccc3N(c3cc(Br)c(-c4c(C#N)cc(C#N)cc4C#N)c(N4c5ccccc5N(c5cc(C)cc(C)c5)c5ccccc54)c3)c3ccccc32)c1.
What is the InChIKey of 2-[2-bromo-4,6-bis[10-(3,5-dimethylphenyl)phenazin-5-yl]phenyl]benzene-1,3,5-tricarbonitrile?
The InChIKey is FQZZRSRQCWXXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38BrN7/c1-34-21-35(2)24-41(23-34)60-45-13-5-7-15-47(45)62(48-16-8-6-14-46(48)60)43-29-44(56)55(54-39(32-58)27-38(31-57)28-40(54)33-59)53(30-43)63-51-19-11-9-17-49(51)61(50-18-10-12-20-52(50)63)42-25-36(3)22-37(4)26-42/h5-30H,1-4H3.
What are the key properties of 2-[2-bromo-4,6-bis[10-(3,5-dimethylphenyl)phenazin-5-yl]phenyl]benzene-1,3,5-tricarbonitrile?
2-[2-bromo-4,6-bis[10-(3,5-dimethylphenyl)phenazin-5-yl]phenyl]benzene-1,3,5-tricarbonitrile has a molecular weight of 876.86 g/mol, XLogP of 15.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4,6-bis[10-(3,5-dimethylphenyl)phenazin-5-yl]phenyl]benzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 155673815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).