2-methyl-7-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-3H-[1]benzothiolo[2,3-f]benzimidazole

C30H20N4S — CID 118569424

IUPAC2-methyl-7-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-3H-[1]benzothiolo[2,3-f]benzimidazole
SMILESCc1nc2cc3sc4cc(-c5ccc6c(c5)c5ccccc5c5nc(C)[nH]c65)ccc4c3cc2[nH]1
InChIInChI=1S/C30H20N4S/c1-15-31-25-13-24-20-9-7-18(12-27(20)35-28(24)14-26(25)32-15)17-8-10-22-23(11-17)19-5-3-4-6-21(19)29-30(22)34-16(2)33-29/h3-14H,1-2H3,(H,31,32)(H,33,34)
InChIKeyLCAOTFUSJBLXIC-UHFFFAOYSA-N
MW468.59 g/mol
LogP8.40
Rot. Bonds1

About 2-methyl-7-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-3H-[1]benzothiolo[2,3-f]benzimidazole

2-methyl-7-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-3H-[1]benzothiolo[2,3-f]benzimidazole (PubChem CID 118569424) has the molecular formula C30H20N4S and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-methyl-7-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-3H-[1]benzothiolo[2,3-f]benzimidazole.

Molecular Properties

Compound Name2-methyl-7-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-3H-[1]benzothiolo[2,3-f]benzimidazole
PubChem CID118569424
Molecular FormulaC30H20N4S
Molecular Weight468.59 g/mol
Exact Mass468.14
IUPAC Name2-methyl-7-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-3H-[1]benzothiolo[2,3-f]benzimidazole
SMILESCc1nc2cc3sc4cc(-c5ccc6c(c5)c5ccccc5c5nc(C)[nH]c65)ccc4c3cc2[nH]1
InChIInChI=1S/C30H20N4S/c1-15-31-25-13-24-20-9-7-18(12-27(20)35-28(24)14-26(25)32-15)17-8-10-22-23(11-17)19-5-3-4-6-21(19)29-30(22)34-16(2)33-29/h3-14H,1-2H3,(H,31,32)(H,33,34)
InChIKeyLCAOTFUSJBLXIC-UHFFFAOYSA-N
XLogP8.40
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 58.40
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

2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole
CID 118569383
7-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-f]benzimidazole
CID 67684723
2,4-diphenyl-6-[8-[4-(4-triphenylen-2-ylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 149451405
2-methyl-6-(4-phenylphenyl)-1H-benzimidazole
CID 175938016
20-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 155006729
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
(4-methylphenyl)-[4-[7-[4-[(4-methylphenyl)-diphenylsilyl]phenyl]dibenzothiophen-2-yl]phenyl]-diphenylsilane
CID 141320991
2-methyl-8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-3H-[1]benzothiolo[2,3-e]benzimidazole
CID 118569086
4-methyl-15-(2-methyl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-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 118569274
2-phenyl-8-[7-(8-phenyldibenzothiophen-2-yl)triphenylen-2-yl]dibenzothiophene
CID 144568506
4-methyl-15-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene
CID 137017607
7,10-bis[3-(3-dibenzothiophen-3-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 168745295

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-3H-[1]benzothiolo[2,3-f]benzimidazole?
The IUPAC name of 2-methyl-7-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-3H-[1]benzothiolo[2,3-f]benzimidazole (CID 118569424) is 2-methyl-7-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-3H-[1]benzothiolo[2,3-f]benzimidazole.
What is the SMILES notation for 2-methyl-7-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-3H-[1]benzothiolo[2,3-f]benzimidazole?
The canonical SMILES for 2-methyl-7-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-3H-[1]benzothiolo[2,3-f]benzimidazole is Cc1nc2cc3sc4cc(-c5ccc6c(c5)c5ccccc5c5nc(C)[nH]c65)ccc4c3cc2[nH]1.
What is the InChIKey of 2-methyl-7-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-3H-[1]benzothiolo[2,3-f]benzimidazole?
The InChIKey is LCAOTFUSJBLXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N4S/c1-15-31-25-13-24-20-9-7-18(12-27(20)35-28(24)14-26(25)32-15)17-8-10-22-23(11-17)19-5-3-4-6-21(19)29-30(22)34-16(2)33-29/h3-14H,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 2-methyl-7-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-3H-[1]benzothiolo[2,3-f]benzimidazole?
2-methyl-7-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-3H-[1]benzothiolo[2,3-f]benzimidazole has a molecular weight of 468.59 g/mol, XLogP of 8.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(2-methyl-3H-phenanthro[9,10-d]imidazol-6-yl)-3H-[1]benzothiolo[2,3-f]benzimidazole is sourced from PubChem (CID 118569424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).