3-(2,4-dimethylphenyl)-7-[3-(2,4-dimethylphenyl)-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridin-7-yl]-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridine

C48H40N6 — CID 163481587

IUPAC3-(2,4-dimethylphenyl)-7-[3-(2,4-dimethylphenyl)-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridin-7-yl]-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESCc1ccc(-c2nnc3c4c(C)cc(C)cc4c4cc(-c5ccc6c(c5)c5cc(C)cc(C)c5c5nnc(-c7ccc(C)cc7C)n65)ccc4n23)c(C)c1
InChIInChI=1S/C48H40N6/c1-25-9-13-35(29(5)17-25)45-49-51-47-43-31(7)19-27(3)21-39(43)37-23-33(11-15-41(37)53(45)47)34-12-16-42-38(24-34)40-22-28(4)20-32(8)44(40)48-52-50-46(54(42)48)36-14-10-26(2)18-30(36)6/h9-24H,1-8H3
InChIKeyCEZWPQGBADPSQG-UHFFFAOYSA-N
MW700.89 g/mol
LogP11.85
Rot. Bonds3

About 3-(2,4-dimethylphenyl)-7-[3-(2,4-dimethylphenyl)-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridin-7-yl]-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridine

3-(2,4-dimethylphenyl)-7-[3-(2,4-dimethylphenyl)-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridin-7-yl]-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 163481587) has the molecular formula C48H40N6 and a molecular weight of 700.89 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-7-[3-(2,4-dimethylphenyl)-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridin-7-yl]-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-7-[3-(2,4-dimethylphenyl)-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridin-7-yl]-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridine
PubChem CID163481587
Molecular FormulaC48H40N6
Molecular Weight700.89 g/mol
Exact Mass700.33
IUPAC Name3-(2,4-dimethylphenyl)-7-[3-(2,4-dimethylphenyl)-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridin-7-yl]-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESCc1ccc(-c2nnc3c4c(C)cc(C)cc4c4cc(-c5ccc6c(c5)c5cc(C)cc(C)c5c5nnc(-c7ccc(C)cc7C)n65)ccc4n23)c(C)c1
InChIInChI=1S/C48H40N6/c1-25-9-13-35(29(5)17-25)45-49-51-47-43-31(7)19-27(3)21-39(43)37-23-33(11-15-41(37)53(45)47)34-12-16-42-38(24-34)40-22-28(4)20-32(8)44(40)48-52-50-46(54(42)48)36-14-10-26(2)18-30(36)6/h9-24H,1-8H3
InChIKeyCEZWPQGBADPSQG-UHFFFAOYSA-N
XLogP11.85
TPSA60.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.89
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-(2,4-dimethylphenyl)-7-[3-(2,4-dimethylphenyl)-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridin-7-yl]-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridine with MolForge

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Related Compounds

3-(4-methylphenyl)-7-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 123627943
7-methyl-3-(4-methylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 123439706
3-[4-(2,8-dimethyldibenzofuran-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068788
3,6-bis[6-methyl-9-(4-methylphenyl)carbazol-3-yl]-9-(4-methylphenyl)carbazole
CID 59412028
6-[3-(6,9-dimethylcarbazol-3-yl)-5-methylphenyl]-1,3,9-trimethylcarbazole
CID 122492165
3,6-dimethyl-9-[3-methyl-4-[3-methyl-5-(6-methyl-9-phenylcarbazol-3-yl)phenyl]phenyl]carbazole
CID 118968592
3-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068786
9-[4-[[4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]phenyl]methyl]phenyl]-3,6-bis(2,4-dimethylphenyl)carbazole
CID 59464803
1,3-dimethyl-7-(4-methylphenyl)naphthalene
CID 160612509
8,31-dimethyl-13,26-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene
CID 58402072
3-(4-methylnaphthalen-1-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 123982801
9-[(6-carbazol-9-yl-2-pyridinyl)oxy]-11,15-dimethyl-3-(2-methylphenyl)-2,4,5,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
CID 153411441

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-7-[3-(2,4-dimethylphenyl)-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridin-7-yl]-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridine?
The IUPAC name of 3-(2,4-dimethylphenyl)-7-[3-(2,4-dimethylphenyl)-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridin-7-yl]-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridine (CID 163481587) is 3-(2,4-dimethylphenyl)-7-[3-(2,4-dimethylphenyl)-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridin-7-yl]-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridine.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-7-[3-(2,4-dimethylphenyl)-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridin-7-yl]-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridine?
The canonical SMILES for 3-(2,4-dimethylphenyl)-7-[3-(2,4-dimethylphenyl)-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridin-7-yl]-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridine is Cc1ccc(-c2nnc3c4c(C)cc(C)cc4c4cc(-c5ccc6c(c5)c5cc(C)cc(C)c5c5nnc(-c7ccc(C)cc7C)n65)ccc4n23)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-7-[3-(2,4-dimethylphenyl)-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridin-7-yl]-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridine?
The InChIKey is CEZWPQGBADPSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40N6/c1-25-9-13-35(29(5)17-25)45-49-51-47-43-31(7)19-27(3)21-39(43)37-23-33(11-15-41(37)53(45)47)34-12-16-42-38(24-34)40-22-28(4)20-32(8)44(40)48-52-50-46(54(42)48)36-14-10-26(2)18-30(36)6/h9-24H,1-8H3.
What are the key properties of 3-(2,4-dimethylphenyl)-7-[3-(2,4-dimethylphenyl)-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridin-7-yl]-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridine?
3-(2,4-dimethylphenyl)-7-[3-(2,4-dimethylphenyl)-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridin-7-yl]-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 700.89 g/mol, XLogP of 11.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-7-[3-(2,4-dimethylphenyl)-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridin-7-yl]-10,12-dimethyl-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 163481587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).