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

C30H24N4S — CID 134270662

IUPAC6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-2-propan-2-yl-3H-phenanthro[9,10-d]imidazole
SMILESCc1ncc(-c2ccc3cc(-c4ccc5c(c4)c4ccccc4c4nc(C(C)C)[nH]c54)sc3c2)[nH]1
InChIInChI=1S/C30H24N4S/c1-16(2)30-33-28-22-7-5-4-6-21(22)24-12-19(10-11-23(24)29(28)34-30)27-14-20-9-8-18(13-26(20)35-27)25-15-31-17(3)32-25/h4-16H,1-3H3,(H,31,32)(H,33,34)
InChIKeyUIOBTOWQHOFIKA-UHFFFAOYSA-N
MW472.62 g/mol
LogP8.57
Rot. Bonds3

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

6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-2-propan-2-yl-3H-phenanthro[9,10-d]imidazole (PubChem CID 134270662) has the molecular formula C30H24N4S and a molecular weight of 472.62 g/mol. Its IUPAC name is 6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-2-propan-2-yl-3H-phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-2-propan-2-yl-3H-phenanthro[9,10-d]imidazole
PubChem CID134270662
Molecular FormulaC30H24N4S
Molecular Weight472.62 g/mol
Exact Mass472.17
IUPAC Name6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-2-propan-2-yl-3H-phenanthro[9,10-d]imidazole
SMILESCc1ncc(-c2ccc3cc(-c4ccc5c(c4)c4ccccc4c4nc(C(C)C)[nH]c54)sc3c2)[nH]1
InChIInChI=1S/C30H24N4S/c1-16(2)30-33-28-22-7-5-4-6-21(22)24-12-19(10-11-23(24)29(28)34-30)27-14-20-9-8-18(13-26(20)35-27)25-15-31-17(3)32-25/h4-16H,1-3H3,(H,31,32)(H,33,34)
InChIKeyUIOBTOWQHOFIKA-UHFFFAOYSA-N
XLogP8.57
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 58.57
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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Frequently Asked Questions

What is the IUPAC name of 6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-2-propan-2-yl-3H-phenanthro[9,10-d]imidazole?
The IUPAC name of 6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-2-propan-2-yl-3H-phenanthro[9,10-d]imidazole (CID 134270662) is 6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-2-propan-2-yl-3H-phenanthro[9,10-d]imidazole.
What is the SMILES notation for 6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-2-propan-2-yl-3H-phenanthro[9,10-d]imidazole?
The canonical SMILES for 6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-2-propan-2-yl-3H-phenanthro[9,10-d]imidazole is Cc1ncc(-c2ccc3cc(-c4ccc5c(c4)c4ccccc4c4nc(C(C)C)[nH]c54)sc3c2)[nH]1.
What is the InChIKey of 6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-2-propan-2-yl-3H-phenanthro[9,10-d]imidazole?
The InChIKey is UIOBTOWQHOFIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4S/c1-16(2)30-33-28-22-7-5-4-6-21(22)24-12-19(10-11-23(24)29(28)34-30)27-14-20-9-8-18(13-26(20)35-27)25-15-31-17(3)32-25/h4-16H,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-2-propan-2-yl-3H-phenanthro[9,10-d]imidazole?
6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-2-propan-2-yl-3H-phenanthro[9,10-d]imidazole has a molecular weight of 472.62 g/mol, XLogP of 8.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-2-propan-2-yl-3H-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 134270662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).