2,6-bis(2,4,6-trimethylphenyl)benzenecarbodithioate;copper(1+)

C25H25CuS2 — CID 132518578

IUPAC2,6-bis(2,4,6-trimethylphenyl)benzenecarbodithioate;copper(1+)
SMILESCc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=S)[S-])c(C)c1.[Cu+]
InChIInChI=1S/C25H26S2.Cu/c1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(24(20)25(26)27)23-18(5)12-15(2)13-19(23)6;/h7-13H,1-6H3,(H,26,27);/q;+1/p-1
InChIKeyIJRJTFJTDPTSBR-UHFFFAOYSA-M
MW453.16 g/mol
LogP7.09
Rot. Bonds3

About 2,6-bis(2,4,6-trimethylphenyl)benzenecarbodithioate;copper(1+)

2,6-bis(2,4,6-trimethylphenyl)benzenecarbodithioate;copper(1+) (PubChem CID 132518578) has the molecular formula C25H25CuS2 and a molecular weight of 453.16 g/mol. Its IUPAC name is 2,6-bis(2,4,6-trimethylphenyl)benzenecarbodithioate;copper(1+).

Molecular Properties

Compound Name2,6-bis(2,4,6-trimethylphenyl)benzenecarbodithioate;copper(1+)
PubChem CID132518578
Molecular FormulaC25H25CuS2
Molecular Weight453.16 g/mol
Exact Mass452.07
IUPAC Name2,6-bis(2,4,6-trimethylphenyl)benzenecarbodithioate;copper(1+)
SMILESCc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=S)[S-])c(C)c1.[Cu+]
InChIInChI=1S/C25H26S2.Cu/c1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(24(20)25(26)27)23-18(5)12-15(2)13-19(23)6;/h7-13H,1-6H3,(H,26,27);/q;+1/p-1
InChIKeyIJRJTFJTDPTSBR-UHFFFAOYSA-M
XLogP7.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.16
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(2,4,6-trimethylphenyl)benzoate
CID 102375892
CID 134905872
CID 134905872
CID 137158148
CID 137158148
2,6-bis(2,4,6-trimethylphenyl)benzeneselenolate
CID 132518583
2-[2-[[2,6-bis(2,4,6-trimethylphenyl)phenyl]ditellanyl]-3-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene
CID 101453137
bis([2,6-bis(2,4,6-trimethylphenyl)phenyl]azanide);nickel(2+)
CID 139137061
benzene;tetrakis([2,6-bis(2,4,6-trimethylphenyl)phenyl]azanide);bis(manganese(2+))
CID 139162852
CID 6394929
CID 6394929
CID 139248972
CID 139248972
2-ethyl-6-(2,4,6-trimethylphenyl)phenol
CID 132576602
1,3,5-trimethyl-2-(2-phenylphenyl)benzene
CID 18795387
2-[2-[2,3-bis(2,4,6-trimethylphenyl)phenoxy]-6-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene
CID 151096565

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2,4,6-trimethylphenyl)benzenecarbodithioate;copper(1+)?
The IUPAC name of 2,6-bis(2,4,6-trimethylphenyl)benzenecarbodithioate;copper(1+) (CID 132518578) is 2,6-bis(2,4,6-trimethylphenyl)benzenecarbodithioate;copper(1+).
What is the SMILES notation for 2,6-bis(2,4,6-trimethylphenyl)benzenecarbodithioate;copper(1+)?
The canonical SMILES for 2,6-bis(2,4,6-trimethylphenyl)benzenecarbodithioate;copper(1+) is Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=S)[S-])c(C)c1.[Cu+].
What is the InChIKey of 2,6-bis(2,4,6-trimethylphenyl)benzenecarbodithioate;copper(1+)?
The InChIKey is IJRJTFJTDPTSBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26S2.Cu/c1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(24(20)25(26)27)23-18(5)12-15(2)13-19(23)6;/h7-13H,1-6H3,(H,26,27);/q;+1/p-1.
What are the key properties of 2,6-bis(2,4,6-trimethylphenyl)benzenecarbodithioate;copper(1+)?
2,6-bis(2,4,6-trimethylphenyl)benzenecarbodithioate;copper(1+) has a molecular weight of 453.16 g/mol, XLogP of 7.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2,4,6-trimethylphenyl)benzenecarbodithioate;copper(1+) is sourced from PubChem (CID 132518578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).