3-[3-methyl-2,4-bis(1,2,3,4,5,6,7,8-octamethyl-9H-acridin-10-yl)phenyl]benzonitrile

C56H61N3 — CID 158780113

IUPAC3-[3-methyl-2,4-bis(1,2,3,4,5,6,7,8-octamethyl-9H-acridin-10-yl)phenyl]benzonitrile
SMILESCc1c(C)c(C)c2c(c1C)Cc1c(C)c(C)c(C)c(C)c1N2c1ccc(-c2cccc(C#N)c2)c(N2c3c(C)c(C)c(C)c(C)c3Cc3c(C)c(C)c(C)c(C)c32)c1C
InChIInChI=1S/C56H61N3/c1-27-31(5)39(13)52-47(35(27)9)24-48-36(10)28(2)32(6)40(14)53(48)58(52)51-22-21-46(45-20-18-19-44(23-45)26-57)56(43(51)17)59-54-41(15)33(7)29(3)37(11)49(54)25-50-38(12)30(4)34(8)42(16)55(50)59/h18-23H,24-25H2,1-17H3
InChIKeyMZUQDFQZZYSIGB-UHFFFAOYSA-N
MW776.12 g/mol
LogP15.22
Rot. Bonds3

About 3-[3-methyl-2,4-bis(1,2,3,4,5,6,7,8-octamethyl-9H-acridin-10-yl)phenyl]benzonitrile

3-[3-methyl-2,4-bis(1,2,3,4,5,6,7,8-octamethyl-9H-acridin-10-yl)phenyl]benzonitrile (PubChem CID 158780113) has the molecular formula C56H61N3 and a molecular weight of 776.12 g/mol. Its IUPAC name is 3-[3-methyl-2,4-bis(1,2,3,4,5,6,7,8-octamethyl-9H-acridin-10-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-methyl-2,4-bis(1,2,3,4,5,6,7,8-octamethyl-9H-acridin-10-yl)phenyl]benzonitrile
PubChem CID158780113
Molecular FormulaC56H61N3
Molecular Weight776.12 g/mol
Exact Mass775.49
IUPAC Name3-[3-methyl-2,4-bis(1,2,3,4,5,6,7,8-octamethyl-9H-acridin-10-yl)phenyl]benzonitrile
SMILESCc1c(C)c(C)c2c(c1C)Cc1c(C)c(C)c(C)c(C)c1N2c1ccc(-c2cccc(C#N)c2)c(N2c3c(C)c(C)c(C)c(C)c3Cc3c(C)c(C)c(C)c(C)c32)c1C
InChIInChI=1S/C56H61N3/c1-27-31(5)39(13)52-47(35(27)9)24-48-36(10)28(2)32(6)40(14)53(48)58(52)51-22-21-46(45-20-18-19-44(23-45)26-57)56(43(51)17)59-54-41(15)33(7)29(3)37(11)49(54)25-50-38(12)30(4)34(8)42(16)55(50)59/h18-23H,24-25H2,1-17H3
InChIKeyMZUQDFQZZYSIGB-UHFFFAOYSA-N
XLogP15.22
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.12
LogP ≤ 515.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(1,2,3,4,5,6,7,8-octamethyl-9H-acridin-10-yl)phenyl]-3-(1,2,3,4,5,6,7,8-octamethyl-9H-acridin-10-yl)benzonitrile
CID 162208008
3-[2,4-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-methylphenyl]benzonitrile
CID 161450405
3-[5-(3-cyanophenyl)-3-methyl-2,4-di(phenoxazin-10-yl)phenyl]benzonitrile
CID 139553033
3-[2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-3-methylphenyl]benzonitrile
CID 157387671
3-[2,3-di(carbazol-9-yl)-4-(3-cyanophenyl)phenyl]benzonitrile
CID 135136163
3-[2,4-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanophenyl]benzonitrile
CID 155646748
3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile
CID 142465962
dipotassium;2,4-bis[2-fluoro-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazine;3-[4-(5-cyano-2-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-4-fluorobenzonitrile;3-[4-[5-cyano-2-(1,2,3,4,5,6,7,8-octamethyl-9H-acridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(1,2,3,4,5,6,7,8-octamethyl-9H-acridin-10-yl)benzonitrile;bis(1,2,3,4,5,6,7,8-octamethyl-9,10-dihydroacridine);1,2,3,4,5,6,7,8-octamethyl-10-[2-[4-[2-(1,2,3,4,5,6,7,8-octamethyl-9H-acridin-10-yl)-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)phenyl]-9H-acridine;bis(oxido-oxidooxy-oxophosphanium);potassiopotassium
CID 159986059
2,6-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-3-(3-cyanophenyl)benzonitrile
CID 155377754
2-(3-cyanophenyl)-5-methylbenzoic acid
CID 53225050
3-[2,5-di(carbazol-9-yl)-3-(3-cyanophenyl)-4,6-dimethylphenyl]benzonitrile
CID 139554104
4-(3-cyanophenyl)-2,6-bis(1,2,3,4,5,6,7,8-octamethylcarbazol-9-yl)benzonitrile
CID 149474992

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2,4-bis(1,2,3,4,5,6,7,8-octamethyl-9H-acridin-10-yl)phenyl]benzonitrile?
The IUPAC name of 3-[3-methyl-2,4-bis(1,2,3,4,5,6,7,8-octamethyl-9H-acridin-10-yl)phenyl]benzonitrile (CID 158780113) is 3-[3-methyl-2,4-bis(1,2,3,4,5,6,7,8-octamethyl-9H-acridin-10-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3-methyl-2,4-bis(1,2,3,4,5,6,7,8-octamethyl-9H-acridin-10-yl)phenyl]benzonitrile?
The canonical SMILES for 3-[3-methyl-2,4-bis(1,2,3,4,5,6,7,8-octamethyl-9H-acridin-10-yl)phenyl]benzonitrile is Cc1c(C)c(C)c2c(c1C)Cc1c(C)c(C)c(C)c(C)c1N2c1ccc(-c2cccc(C#N)c2)c(N2c3c(C)c(C)c(C)c(C)c3Cc3c(C)c(C)c(C)c(C)c32)c1C.
What is the InChIKey of 3-[3-methyl-2,4-bis(1,2,3,4,5,6,7,8-octamethyl-9H-acridin-10-yl)phenyl]benzonitrile?
The InChIKey is MZUQDFQZZYSIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H61N3/c1-27-31(5)39(13)52-47(35(27)9)24-48-36(10)28(2)32(6)40(14)53(48)58(52)51-22-21-46(45-20-18-19-44(23-45)26-57)56(43(51)17)59-54-41(15)33(7)29(3)37(11)49(54)25-50-38(12)30(4)34(8)42(16)55(50)59/h18-23H,24-25H2,1-17H3.
What are the key properties of 3-[3-methyl-2,4-bis(1,2,3,4,5,6,7,8-octamethyl-9H-acridin-10-yl)phenyl]benzonitrile?
3-[3-methyl-2,4-bis(1,2,3,4,5,6,7,8-octamethyl-9H-acridin-10-yl)phenyl]benzonitrile has a molecular weight of 776.12 g/mol, XLogP of 15.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-2,4-bis(1,2,3,4,5,6,7,8-octamethyl-9H-acridin-10-yl)phenyl]benzonitrile is sourced from PubChem (CID 158780113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).