(4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole

C30H24N2S — CID 59655433

IUPAC(4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole
SMILESc1ccc([C@H]2NC(SCc3c4ccccc4cc4ccccc34)=N[C@H]2c2ccccc2)cc1
InChIInChI=1S/C30H24N2S/c1-3-11-21(12-4-1)28-29(22-13-5-2-6-14-22)32-30(31-28)33-20-27-25-17-9-7-15-23(25)19-24-16-8-10-18-26(24)27/h1-19,28-29H,20H2,(H,31,32)/t28-,29+
InChIKeyKVXBIJTTXSRUCU-ISILISOKSA-N
MW444.60 g/mol
LogP7.67
Rot. Bonds4

About (4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole

(4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole (PubChem CID 59655433) has the molecular formula C30H24N2S and a molecular weight of 444.60 g/mol. Its IUPAC name is (4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name(4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole
PubChem CID59655433
Molecular FormulaC30H24N2S
Molecular Weight444.60 g/mol
Exact Mass444.17
IUPAC Name(4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole
SMILESc1ccc([C@H]2NC(SCc3c4ccccc4cc4ccccc34)=N[C@H]2c2ccccc2)cc1
InChIInChI=1S/C30H24N2S/c1-3-11-21(12-4-1)28-29(22-13-5-2-6-14-22)32-30(31-28)33-20-27-25-17-9-7-15-23(25)19-24-16-8-10-18-26(24)27/h1-19,28-29H,20H2,(H,31,32)/t28-,29+
InChIKeyKVXBIJTTXSRUCU-ISILISOKSA-N
XLogP7.67
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole?
The IUPAC name of (4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole (CID 59655433) is (4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole.
What is the SMILES notation for (4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole?
The canonical SMILES for (4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole is c1ccc([C@H]2NC(SCc3c4ccccc4cc4ccccc34)=N[C@H]2c2ccccc2)cc1.
What is the InChIKey of (4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole?
The InChIKey is KVXBIJTTXSRUCU-ISILISOKSA-N. The full InChI is InChI=1S/C30H24N2S/c1-3-11-21(12-4-1)28-29(22-13-5-2-6-14-22)32-30(31-28)33-20-27-25-17-9-7-15-23(25)19-24-16-8-10-18-26(24)27/h1-19,28-29H,20H2,(H,31,32)/t28-,29+.
What are the key properties of (4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole?
(4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole has a molecular weight of 444.60 g/mol, XLogP of 7.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 59655433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).