2-(1-adamantyl)-4-methyl-6-(phenyliminomethyl)benzenethiolate;dibromochromium(1+)

C24H26Br2CrNS — CID 58635707

IUPAC2-(1-adamantyl)-4-methyl-6-(phenyliminomethyl)benzenethiolate;dibromochromium(1+)
SMILESBr[Cr+]Br.Cc1cc(/C=N/c2ccccc2)c([S-])c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C24H27NS.2BrH.Cr/c1-16-7-20(15-25-21-5-3-2-4-6-21)23(26)22(8-16)24-12-17-9-18(13-24)11-19(10-17)14-24;;;/h2-8,15,17-19,26H,9-14H2,1H3;2*1H;/q;;;+3/p-3/b25-15+;;;
InChIKeyRWIPNTOKOFKBHU-OHZIUJLBSA-K
MW572.35 g/mol
LogP7.81
Rot. Bonds3

About 2-(1-adamantyl)-4-methyl-6-(phenyliminomethyl)benzenethiolate;dibromochromium(1+)

2-(1-adamantyl)-4-methyl-6-(phenyliminomethyl)benzenethiolate;dibromochromium(1+) (PubChem CID 58635707) has the molecular formula C24H26Br2CrNS and a molecular weight of 572.35 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-methyl-6-(phenyliminomethyl)benzenethiolate;dibromochromium(1+).

Molecular Properties

Compound Name2-(1-adamantyl)-4-methyl-6-(phenyliminomethyl)benzenethiolate;dibromochromium(1+)
PubChem CID58635707
Molecular FormulaC24H26Br2CrNS
Molecular Weight572.35 g/mol
Exact Mass569.96
IUPAC Name2-(1-adamantyl)-4-methyl-6-(phenyliminomethyl)benzenethiolate;dibromochromium(1+)
SMILESBr[Cr+]Br.Cc1cc(/C=N/c2ccccc2)c([S-])c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C24H27NS.2BrH.Cr/c1-16-7-20(15-25-21-5-3-2-4-6-21)23(26)22(8-16)24-12-17-9-18(13-24)11-19(10-17)14-24;;;/h2-8,15,17-19,26H,9-14H2,1H3;2*1H;/q;;;+3/p-3/b25-15+;;;
InChIKeyRWIPNTOKOFKBHU-OHZIUJLBSA-K
XLogP7.81
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.35
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-methyl-6-(phenyliminomethyl)benzenethiolate;dibromochromium(1+)?
The IUPAC name of 2-(1-adamantyl)-4-methyl-6-(phenyliminomethyl)benzenethiolate;dibromochromium(1+) (CID 58635707) is 2-(1-adamantyl)-4-methyl-6-(phenyliminomethyl)benzenethiolate;dibromochromium(1+).
What is the SMILES notation for 2-(1-adamantyl)-4-methyl-6-(phenyliminomethyl)benzenethiolate;dibromochromium(1+)?
The canonical SMILES for 2-(1-adamantyl)-4-methyl-6-(phenyliminomethyl)benzenethiolate;dibromochromium(1+) is Br[Cr+]Br.Cc1cc(/C=N/c2ccccc2)c([S-])c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-(1-adamantyl)-4-methyl-6-(phenyliminomethyl)benzenethiolate;dibromochromium(1+)?
The InChIKey is RWIPNTOKOFKBHU-OHZIUJLBSA-K. The full InChI is InChI=1S/C24H27NS.2BrH.Cr/c1-16-7-20(15-25-21-5-3-2-4-6-21)23(26)22(8-16)24-12-17-9-18(13-24)11-19(10-17)14-24;;;/h2-8,15,17-19,26H,9-14H2,1H3;2*1H;/q;;;+3/p-3/b25-15+;;;.
What are the key properties of 2-(1-adamantyl)-4-methyl-6-(phenyliminomethyl)benzenethiolate;dibromochromium(1+)?
2-(1-adamantyl)-4-methyl-6-(phenyliminomethyl)benzenethiolate;dibromochromium(1+) has a molecular weight of 572.35 g/mol, XLogP of 7.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-methyl-6-(phenyliminomethyl)benzenethiolate;dibromochromium(1+) is sourced from PubChem (CID 58635707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).