1-[4,6-bis[9-(4-methylphenyl)imino-10H-acridin-1-yl]-1,3,5-triazin-2-yl]-N-(4-methylphenyl)-10H-acridin-9-imine

C63H45N9 — CID 136650373

IUPAC1-[4,6-bis[9-(4-methylphenyl)imino-10H-acridin-1-yl]-1,3,5-triazin-2-yl]-N-(4-methylphenyl)-10H-acridin-9-imine
SMILESCc1ccc(/N=c2\c3ccccc3[nH]c3cccc(-c4nc(-c5cccc6[nH]c7ccccc7/c(=N\c7ccc(C)cc7)c56)nc(-c5cccc6[nH]c7ccccc7/c(=N\c7ccc(C)cc7)c56)n4)c23)cc1
InChIInChI=1S/C63H45N9/c1-37-25-31-40(32-26-37)64-58-43-13-4-7-19-49(43)67-52-22-10-16-46(55(52)58)61-70-62(47-17-11-23-53-56(47)59(44-14-5-8-20-50(44)68-53)65-41-33-27-38(2)28-34-41)72-63(71-61)48-18-12-24-54-57(48)60(45-15-6-9-21-51(45)69-54)66-42-35-29-39(3)30-36-42/h4-36H,1-3H3,(H,64,67)(H,65,68)(H,66,69)
InChIKeyIHRXMHZAFSGSIM-UHFFFAOYSA-N
MW928.12 g/mol
LogP14.40
Rot. Bonds6

About 1-[4,6-bis[9-(4-methylphenyl)imino-10H-acridin-1-yl]-1,3,5-triazin-2-yl]-N-(4-methylphenyl)-10H-acridin-9-imine

1-[4,6-bis[9-(4-methylphenyl)imino-10H-acridin-1-yl]-1,3,5-triazin-2-yl]-N-(4-methylphenyl)-10H-acridin-9-imine (PubChem CID 136650373) has the molecular formula C63H45N9 and a molecular weight of 928.12 g/mol. Its IUPAC name is 1-[4,6-bis[9-(4-methylphenyl)imino-10H-acridin-1-yl]-1,3,5-triazin-2-yl]-N-(4-methylphenyl)-10H-acridin-9-imine.

Molecular Properties

Compound Name1-[4,6-bis[9-(4-methylphenyl)imino-10H-acridin-1-yl]-1,3,5-triazin-2-yl]-N-(4-methylphenyl)-10H-acridin-9-imine
PubChem CID136650373
Molecular FormulaC63H45N9
Molecular Weight928.12 g/mol
Exact Mass927.38
IUPAC Name1-[4,6-bis[9-(4-methylphenyl)imino-10H-acridin-1-yl]-1,3,5-triazin-2-yl]-N-(4-methylphenyl)-10H-acridin-9-imine
SMILESCc1ccc(/N=c2\c3ccccc3[nH]c3cccc(-c4nc(-c5cccc6[nH]c7ccccc7/c(=N\c7ccc(C)cc7)c56)nc(-c5cccc6[nH]c7ccccc7/c(=N\c7ccc(C)cc7)c56)n4)c23)cc1
InChIInChI=1S/C63H45N9/c1-37-25-31-40(32-26-37)64-58-43-13-4-7-19-49(43)67-52-22-10-16-46(55(52)58)61-70-62(47-17-11-23-53-56(47)59(44-14-5-8-20-50(44)68-53)65-41-33-27-38(2)28-34-41)72-63(71-61)48-18-12-24-54-57(48)60(45-15-6-9-21-51(45)69-54)66-42-35-29-39(3)30-36-42/h4-36H,1-3H3,(H,64,67)(H,65,68)(H,66,69)
InChIKeyIHRXMHZAFSGSIM-UHFFFAOYSA-N
XLogP14.40
TPSA123.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.12
LogP ≤ 514.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-[4,6-bis(9-oxo-10H-acridin-1-yl)-1,3,5-triazin-2-yl]-10H-acridin-9-one
CID 90952892
4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9H-carbazole
CID 121306346
ethane;4-phenyl-9H-carbazole
CID 168948755
4-carbazol-9-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-9H-carbazole
CID 163998783
4-phenyl-9H-carbazole
CID 22990274
12-[4-(9H-carbazol-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 155789211
2-(9H-carbazol-4-yl)benzonitrile
CID 171060535
2-[8-(4-methylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 134199083
9H-carbazole;ethane
CID 91098062
bis(9H-carbazole);ethane
CID 145072085
9H-carbazole
CID 66668984
bis[4-(9H-carbazol-1-yl)phenyl]diazene
CID 140514298

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis[9-(4-methylphenyl)imino-10H-acridin-1-yl]-1,3,5-triazin-2-yl]-N-(4-methylphenyl)-10H-acridin-9-imine?
The IUPAC name of 1-[4,6-bis[9-(4-methylphenyl)imino-10H-acridin-1-yl]-1,3,5-triazin-2-yl]-N-(4-methylphenyl)-10H-acridin-9-imine (CID 136650373) is 1-[4,6-bis[9-(4-methylphenyl)imino-10H-acridin-1-yl]-1,3,5-triazin-2-yl]-N-(4-methylphenyl)-10H-acridin-9-imine.
What is the SMILES notation for 1-[4,6-bis[9-(4-methylphenyl)imino-10H-acridin-1-yl]-1,3,5-triazin-2-yl]-N-(4-methylphenyl)-10H-acridin-9-imine?
The canonical SMILES for 1-[4,6-bis[9-(4-methylphenyl)imino-10H-acridin-1-yl]-1,3,5-triazin-2-yl]-N-(4-methylphenyl)-10H-acridin-9-imine is Cc1ccc(/N=c2\c3ccccc3[nH]c3cccc(-c4nc(-c5cccc6[nH]c7ccccc7/c(=N\c7ccc(C)cc7)c56)nc(-c5cccc6[nH]c7ccccc7/c(=N\c7ccc(C)cc7)c56)n4)c23)cc1.
What is the InChIKey of 1-[4,6-bis[9-(4-methylphenyl)imino-10H-acridin-1-yl]-1,3,5-triazin-2-yl]-N-(4-methylphenyl)-10H-acridin-9-imine?
The InChIKey is IHRXMHZAFSGSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H45N9/c1-37-25-31-40(32-26-37)64-58-43-13-4-7-19-49(43)67-52-22-10-16-46(55(52)58)61-70-62(47-17-11-23-53-56(47)59(44-14-5-8-20-50(44)68-53)65-41-33-27-38(2)28-34-41)72-63(71-61)48-18-12-24-54-57(48)60(45-15-6-9-21-51(45)69-54)66-42-35-29-39(3)30-36-42/h4-36H,1-3H3,(H,64,67)(H,65,68)(H,66,69).
What are the key properties of 1-[4,6-bis[9-(4-methylphenyl)imino-10H-acridin-1-yl]-1,3,5-triazin-2-yl]-N-(4-methylphenyl)-10H-acridin-9-imine?
1-[4,6-bis[9-(4-methylphenyl)imino-10H-acridin-1-yl]-1,3,5-triazin-2-yl]-N-(4-methylphenyl)-10H-acridin-9-imine has a molecular weight of 928.12 g/mol, XLogP of 14.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis[9-(4-methylphenyl)imino-10H-acridin-1-yl]-1,3,5-triazin-2-yl]-N-(4-methylphenyl)-10H-acridin-9-imine is sourced from PubChem (CID 136650373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).