6-[4-(2,3-dimethylphenyl)-6-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-1,3,5-triazin-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole

C39H29N9 — CID 170295075

IUPAC6-[4-(2,3-dimethylphenyl)-6-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-1,3,5-triazin-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole
SMILESCc1cccc(-c2nc(-n3c4ccccc4n4c5cccc(C)c5nc34)nc(-n3c4ccccc4n4c5cccc(C)c5nc34)n2)c1C
InChIInChI=1S/C39H29N9/c1-22-12-9-15-26(25(22)4)35-42-36(47-29-18-7-5-16-27(29)45-31-20-10-13-23(2)33(31)40-38(45)47)44-37(43-35)48-30-19-8-6-17-28(30)46-32-21-11-14-24(3)34(32)41-39(46)48/h5-21H,1-4H3
InChIKeyNBAKLGBWAAPVSU-UHFFFAOYSA-N
MW623.72 g/mol
LogP8.26
Rot. Bonds3

About 6-[4-(2,3-dimethylphenyl)-6-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-1,3,5-triazin-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole

6-[4-(2,3-dimethylphenyl)-6-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-1,3,5-triazin-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole (PubChem CID 170295075) has the molecular formula C39H29N9 and a molecular weight of 623.72 g/mol. Its IUPAC name is 6-[4-(2,3-dimethylphenyl)-6-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-1,3,5-triazin-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name6-[4-(2,3-dimethylphenyl)-6-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-1,3,5-triazin-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole
PubChem CID170295075
Molecular FormulaC39H29N9
Molecular Weight623.72 g/mol
Exact Mass623.25
IUPAC Name6-[4-(2,3-dimethylphenyl)-6-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-1,3,5-triazin-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole
SMILESCc1cccc(-c2nc(-n3c4ccccc4n4c5cccc(C)c5nc34)nc(-n3c4ccccc4n4c5cccc(C)c5nc34)n2)c1C
InChIInChI=1S/C39H29N9/c1-22-12-9-15-26(25(22)4)35-42-36(47-29-18-7-5-16-27(29)45-31-20-10-13-23(2)33(31)40-38(45)47)44-37(43-35)48-30-19-8-6-17-28(30)46-32-21-11-14-24(3)34(32)41-39(46)48/h5-21H,1-4H3
InChIKeyNBAKLGBWAAPVSU-UHFFFAOYSA-N
XLogP8.26
TPSA83.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.72
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[4-(2,3-dimethylphenyl)-6-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-1,3,5-triazin-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole with MolForge

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Related Compounds

5-[4,6-bis(2,3-dimethylphenyl)-1,3,5-triazin-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 170295081
2,4,6-tris(2,3-dimethylphenyl)-1,3,5-triazine
CID 22475994
24-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]-22,24,31-triazaoctacyclo[18.14.0.02,7.08,13.014,19.021,32.023,31.025,30]tetratriaconta-1(20),2,4,6,8,10,12,14,16,18,21(32),22,25,27,29,33-hexadecaene
CID 164748139
6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole
CID 137364519
24-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]-20,22,29-triazaoctacyclo[18.13.1.02,7.08,13.014,19.021,29.023,28.030,34]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,21,23,25,27,30,32-hexadecaene
CID 168811097
9,13,15,17,21-pentamethyl-4,11,13,17,19,26-hexazaheptacyclo[14.10.0.03,14.04,12.05,10.018,26.020,25]hexacosa-1(16),2,5,7,9,11,14,18,20,22,24-undecaene
CID 159622123
6-[9,9-dimethyl-7-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)xanthen-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole
CID 157127428
4-methyl-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-7-yl]benzimidazolo[1,2-a]benzimidazole
CID 158092786
4,6-bis(2,3-dimethylphenyl)-1,3,5-triazin-2-amine
CID 155659770
5-[9-[4-carbazol-9-yl-6-(2-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole
CID 146626433
5-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole
CID 135248633
5-[4-carbazol-9-yl-6-(3-carbazol-9-yltetraphenylen-2-yl)-1,3,5-triazin-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 168811214

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,3-dimethylphenyl)-6-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-1,3,5-triazin-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 6-[4-(2,3-dimethylphenyl)-6-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-1,3,5-triazin-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole (CID 170295075) is 6-[4-(2,3-dimethylphenyl)-6-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-1,3,5-triazin-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 6-[4-(2,3-dimethylphenyl)-6-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-1,3,5-triazin-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 6-[4-(2,3-dimethylphenyl)-6-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-1,3,5-triazin-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole is Cc1cccc(-c2nc(-n3c4ccccc4n4c5cccc(C)c5nc34)nc(-n3c4ccccc4n4c5cccc(C)c5nc34)n2)c1C.
What is the InChIKey of 6-[4-(2,3-dimethylphenyl)-6-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-1,3,5-triazin-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole?
The InChIKey is NBAKLGBWAAPVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N9/c1-22-12-9-15-26(25(22)4)35-42-36(47-29-18-7-5-16-27(29)45-31-20-10-13-23(2)33(31)40-38(45)47)44-37(43-35)48-30-19-8-6-17-28(30)46-32-21-11-14-24(3)34(32)41-39(46)48/h5-21H,1-4H3.
What are the key properties of 6-[4-(2,3-dimethylphenyl)-6-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-1,3,5-triazin-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole?
6-[4-(2,3-dimethylphenyl)-6-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-1,3,5-triazin-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole has a molecular weight of 623.72 g/mol, XLogP of 8.26, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,3-dimethylphenyl)-6-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-1,3,5-triazin-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 170295075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).