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

C30H25ClN2S — CID 86596331

IUPAC(4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCl.c1ccc([C@H]2NC(SCc3c4ccccc4cc4ccccc34)=N[C@H]2c2ccccc2)cc1
InChIInChI=1S/C30H24N2S.ClH/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);1H/t28-,29+;
InChIKeyGXJJFRGVPDUDQS-UQJAOHHKSA-N
MW481.06 g/mol
LogP8.09
Rot. Bonds4

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

(4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride (PubChem CID 86596331) has the molecular formula C30H25ClN2S and a molecular weight of 481.06 g/mol. Its IUPAC name is (4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride.

Molecular Properties

Compound Name(4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride
PubChem CID86596331
Molecular FormulaC30H25ClN2S
Molecular Weight481.06 g/mol
Exact Mass480.14
IUPAC Name(4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCl.c1ccc([C@H]2NC(SCc3c4ccccc4cc4ccccc34)=N[C@H]2c2ccccc2)cc1
InChIInChI=1S/C30H24N2S.ClH/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);1H/t28-,29+;
InChIKeyGXJJFRGVPDUDQS-UQJAOHHKSA-N
XLogP8.09
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.06
LogP ≤ 58.09
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;hydrochloride?
The IUPAC name of (4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride (CID 86596331) is (4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride.
What is the SMILES notation for (4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride?
The canonical SMILES for (4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride is Cl.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;hydrochloride?
The InChIKey is GXJJFRGVPDUDQS-UQJAOHHKSA-N. The full InChI is InChI=1S/C30H24N2S.ClH/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);1H/t28-,29+;.
What are the key properties of (4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride?
(4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride has a molecular weight of 481.06 g/mol, XLogP of 8.09, 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;hydrochloride is sourced from PubChem (CID 86596331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).