5-[2-methoxy-5-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]-1,3,4-thiadiazol-2-amine

C30H21N5OS — CID 162788027

About 5-[2-methoxy-5-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]-1,3,4-thiadiazol-2-amine

5-[2-methoxy-5-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 162788027) has the molecular formula C30H21N5OS and a molecular weight of 499.60 g/mol. Its IUPAC name is 5-[2-methoxy-5-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: 5-[2-methoxy-5-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]-1,3,4-thiadiazol-2-amine
• PubChem CID: 162788027
• Molecular Formula: C30H21N5OS
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.15
• IUPAC Name: 5-[2-methoxy-5-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]-1,3,4-thiadiazol-2-amine
• SMILES: COc1ccc(-c2ccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)cc2)cc1-c1nnc(N)s1
• InChI: InChI=1S/C30H21N5OS/c1-36-25-15-14-19(16-24(25)29-34-35-30(31)37-29)17-10-12-18(13-11-17)28-32-26-22-8-4-2-6-20(22)21-7-3-5-9-23(21)27(26)33-28/h2-16H,1H3,(H2,31,35)(H,32,33)
• InChIKey: JOJOPCFWOYLBAW-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 89.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-5-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]-1,3,4-thiadiazol-2-amine?

The IUPAC name of 5-[2-methoxy-5-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]-1,3,4-thiadiazol-2-amine (CID 162788027) is 5-[2-methoxy-5-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]-1,3,4-thiadiazol-2-amine.

What is the SMILES notation for 5-[2-methoxy-5-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]-1,3,4-thiadiazol-2-amine?

The canonical SMILES for 5-[2-methoxy-5-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]-1,3,4-thiadiazol-2-amine is COc1ccc(-c2ccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)cc2)cc1-c1nnc(N)s1.

What is the InChIKey of 5-[2-methoxy-5-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]-1,3,4-thiadiazol-2-amine?

The InChIKey is JOJOPCFWOYLBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N5OS/c1-36-25-15-14-19(16-24(25)29-34-35-30(31)37-29)17-10-12-18(13-11-17)28-32-26-22-8-4-2-6-20(22)21-7-3-5-9-23(21)27(26)33-28/h2-16H,1H3,(H2,31,35)(H,32,33).

What are the key properties of 5-[2-methoxy-5-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]-1,3,4-thiadiazol-2-amine?

5-[2-methoxy-5-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 499.60 g/mol, XLogP of 7.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-methoxy-5-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 162788027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).