2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole

C28H20N4S — CID 118569383

IUPAC2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole
SMILESCc1ncc(-c2ccc3cc(-c4ccc5c(c4)c4ccccc4c4nc(C)[nH]c54)sc3c2)[nH]1
InChIInChI=1S/C28H20N4S/c1-15-29-14-24(30-15)17-7-8-19-13-26(33-25(19)12-17)18-9-10-22-23(11-18)20-5-3-4-6-21(20)27-28(22)32-16(2)31-27/h3-14H,1-2H3,(H,29,30)(H,31,32)
InChIKeyLXLHTGBFIZFOGD-UHFFFAOYSA-N
MW444.56 g/mol
LogP7.76
Rot. Bonds2

About 2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole

2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole (PubChem CID 118569383) has the molecular formula C28H20N4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole
PubChem CID118569383
Molecular FormulaC28H20N4S
Molecular Weight444.56 g/mol
Exact Mass444.14
IUPAC Name2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole
SMILESCc1ncc(-c2ccc3cc(-c4ccc5c(c4)c4ccccc4c4nc(C)[nH]c54)sc3c2)[nH]1
InChIInChI=1S/C28H20N4S/c1-15-29-14-24(30-15)17-7-8-19-13-26(33-25(19)12-17)18-9-10-22-23(11-18)20-5-3-4-6-21(20)27-28(22)32-16(2)31-27/h3-14H,1-2H3,(H,29,30)(H,31,32)
InChIKeyLXLHTGBFIZFOGD-UHFFFAOYSA-N
XLogP7.76
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

15-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene
CID 155070766
4-methyl-15-[2-(2-propan-2-yl-1H-imidazol-5-yl)-1-benzothiophen-6-yl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene
CID 134270692
2-methyl-7-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-3H-[1]benzothiolo[2,3-f]benzimidazole
CID 118569424
2-methyl-8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-3H-[1]benzothiolo[2,3-e]benzimidazole
CID 118569086
4-propan-2-yl-15-[6-(2-propan-2-yl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene
CID 134269837
13-methyl-5-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene
CID 118569454
8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole
CID 155070442
2-chrysen-2-yl-1-benzothiophene
CID 58362123
2-methyl-5-[4-(4-methylphenyl)phenyl]-1H-imidazole
CID 118357531
6-(2-ethyl-1H-imidazol-5-yl)-11-(2-methyl-1H-imidazol-5-yl)phenanthro[9,10-b]pyrazine
CID 146518290
4-methyl-14-(2-methyl-1H-naphtho[2,1-e]benzimidazol-7-yl)-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene
CID 118569395
7-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole
CID 67684723

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole?
The IUPAC name of 2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole (CID 118569383) is 2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole.
What is the SMILES notation for 2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole?
The canonical SMILES for 2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole is Cc1ncc(-c2ccc3cc(-c4ccc5c(c4)c4ccccc4c4nc(C)[nH]c54)sc3c2)[nH]1.
What is the InChIKey of 2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole?
The InChIKey is LXLHTGBFIZFOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4S/c1-15-29-14-24(30-15)17-7-8-19-13-26(33-25(19)12-17)18-9-10-22-23(11-18)20-5-3-4-6-21(20)27-28(22)32-16(2)31-27/h3-14H,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole?
2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole has a molecular weight of 444.56 g/mol, XLogP of 7.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 118569383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).