tetrakis(N,N-bis(2,3-dimethylphenyl)carbamodithioate);molybdenum(4+)

C68H72MoN4S8 — CID 159692603

IUPACtetrakis(N,N-bis(2,3-dimethylphenyl)carbamodithioate);molybdenum(4+)
SMILESCc1cccc(N(C(=S)[S-])c2cccc(C)c2C)c1C.Cc1cccc(N(C(=S)[S-])c2cccc(C)c2C)c1C.Cc1cccc(N(C(=S)[S-])c2cccc(C)c2C)c1C.Cc1cccc(N(C(=S)[S-])c2cccc(C)c2C)c1C.[Mo+4]
InChIInChI=1S/4C17H19NS2.Mo/c4*1-11-7-5-9-15(13(11)3)18(17(19)20)16-10-6-8-12(2)14(16)4;/h4*5-10H,1-4H3,(H,19,20);/q;;;;+4/p-4
InChIKeyMWPIMCSANZGUKR-UHFFFAOYSA-J
MW1297.83 g/mol
LogP19.56
Rot. Bonds8

About tetrakis(N,N-bis(2,3-dimethylphenyl)carbamodithioate);molybdenum(4+)

tetrakis(N,N-bis(2,3-dimethylphenyl)carbamodithioate);molybdenum(4+) (PubChem CID 159692603) has the molecular formula C68H72MoN4S8 and a molecular weight of 1297.83 g/mol. Its IUPAC name is tetrakis(N,N-bis(2,3-dimethylphenyl)carbamodithioate);molybdenum(4+).

Molecular Properties

Compound Nametetrakis(N,N-bis(2,3-dimethylphenyl)carbamodithioate);molybdenum(4+)
PubChem CID159692603
Molecular FormulaC68H72MoN4S8
Molecular Weight1297.83 g/mol
Exact Mass1298.26
IUPAC Nametetrakis(N,N-bis(2,3-dimethylphenyl)carbamodithioate);molybdenum(4+)
SMILESCc1cccc(N(C(=S)[S-])c2cccc(C)c2C)c1C.Cc1cccc(N(C(=S)[S-])c2cccc(C)c2C)c1C.Cc1cccc(N(C(=S)[S-])c2cccc(C)c2C)c1C.Cc1cccc(N(C(=S)[S-])c2cccc(C)c2C)c1C.[Mo+4]
InChIInChI=1S/4C17H19NS2.Mo/c4*1-11-7-5-9-15(13(11)3)18(17(19)20)16-10-6-8-12(2)14(16)4;/h4*5-10H,1-4H3,(H,19,20);/q;;;;+4/p-4
InChIKeyMWPIMCSANZGUKR-UHFFFAOYSA-J
XLogP19.56
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001297.83
LogP ≤ 519.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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N-(2,3-dimethylphenyl)-N-propan-2-ylcarbamate
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CID 10682477
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CID 144597779

Frequently Asked Questions

What is the IUPAC name of tetrakis(N,N-bis(2,3-dimethylphenyl)carbamodithioate);molybdenum(4+)?
The IUPAC name of tetrakis(N,N-bis(2,3-dimethylphenyl)carbamodithioate);molybdenum(4+) (CID 159692603) is tetrakis(N,N-bis(2,3-dimethylphenyl)carbamodithioate);molybdenum(4+).
What is the SMILES notation for tetrakis(N,N-bis(2,3-dimethylphenyl)carbamodithioate);molybdenum(4+)?
The canonical SMILES for tetrakis(N,N-bis(2,3-dimethylphenyl)carbamodithioate);molybdenum(4+) is Cc1cccc(N(C(=S)[S-])c2cccc(C)c2C)c1C.Cc1cccc(N(C(=S)[S-])c2cccc(C)c2C)c1C.Cc1cccc(N(C(=S)[S-])c2cccc(C)c2C)c1C.Cc1cccc(N(C(=S)[S-])c2cccc(C)c2C)c1C.[Mo+4].
What is the InChIKey of tetrakis(N,N-bis(2,3-dimethylphenyl)carbamodithioate);molybdenum(4+)?
The InChIKey is MWPIMCSANZGUKR-UHFFFAOYSA-J. The full InChI is InChI=1S/4C17H19NS2.Mo/c4*1-11-7-5-9-15(13(11)3)18(17(19)20)16-10-6-8-12(2)14(16)4;/h4*5-10H,1-4H3,(H,19,20);/q;;;;+4/p-4.
What are the key properties of tetrakis(N,N-bis(2,3-dimethylphenyl)carbamodithioate);molybdenum(4+)?
tetrakis(N,N-bis(2,3-dimethylphenyl)carbamodithioate);molybdenum(4+) has a molecular weight of 1297.83 g/mol, XLogP of 19.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(N,N-bis(2,3-dimethylphenyl)carbamodithioate);molybdenum(4+) is sourced from PubChem (CID 159692603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).