bis(N,N-dimethylcarbamodithioate);methanol;pyridin-2-yliminoazanide;rhenium;triphenylphosphane

C31H39N5O2PReS4-3 — CID 139151401

IUPACbis(N,N-dimethylcarbamodithioate);methanol;pyridin-2-yliminoazanide;rhenium;triphenylphosphane
SMILESCN(C)C(=S)[S-].CN(C)C(=S)[S-].CO.CO.[N-]=Nc1ccccn1.[Re].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C5H4N3.2C3H7NS2.2CH4O.Re/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-8-5-3-1-2-4-7-5;2*1-4(2)3(5)6;2*1-2;/h1-15H;1-4H;2*1-2H3,(H,5,6);2*2H,1H3;/q;-1;;;;;/p-2
InChIKeyQVDWYYULQINCHM-UHFFFAOYSA-L
MW859.14 g/mol
LogP5.15
Rot. Bonds4

About bis(N,N-dimethylcarbamodithioate);methanol;pyridin-2-yliminoazanide;rhenium;triphenylphosphane

bis(N,N-dimethylcarbamodithioate);methanol;pyridin-2-yliminoazanide;rhenium;triphenylphosphane (PubChem CID 139151401) has the molecular formula C31H39N5O2PReS4-3 and a molecular weight of 859.14 g/mol. Its IUPAC name is bis(N,N-dimethylcarbamodithioate);methanol;pyridin-2-yliminoazanide;rhenium;triphenylphosphane.

Molecular Properties

Compound Namebis(N,N-dimethylcarbamodithioate);methanol;pyridin-2-yliminoazanide;rhenium;triphenylphosphane
PubChem CID139151401
Molecular FormulaC31H39N5O2PReS4-3
Molecular Weight859.14 g/mol
Exact Mass859.13
IUPAC Namebis(N,N-dimethylcarbamodithioate);methanol;pyridin-2-yliminoazanide;rhenium;triphenylphosphane
SMILESCN(C)C(=S)[S-].CN(C)C(=S)[S-].CO.CO.[N-]=Nc1ccccn1.[Re].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C5H4N3.2C3H7NS2.2CH4O.Re/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-8-5-3-1-2-4-7-5;2*1-4(2)3(5)6;2*1-2;/h1-15H;1-4H;2*1-2H3,(H,5,6);2*2H,1H3;/q;-1;;;;;/p-2
InChIKeyQVDWYYULQINCHM-UHFFFAOYSA-L
XLogP5.15
TPSA94.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.14
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(N,N-dimethylcarbamodithioate);methanol;pyridin-2-yliminoazanide;rhenium;triphenylphosphane?
The IUPAC name of bis(N,N-dimethylcarbamodithioate);methanol;pyridin-2-yliminoazanide;rhenium;triphenylphosphane (CID 139151401) is bis(N,N-dimethylcarbamodithioate);methanol;pyridin-2-yliminoazanide;rhenium;triphenylphosphane.
What is the SMILES notation for bis(N,N-dimethylcarbamodithioate);methanol;pyridin-2-yliminoazanide;rhenium;triphenylphosphane?
The canonical SMILES for bis(N,N-dimethylcarbamodithioate);methanol;pyridin-2-yliminoazanide;rhenium;triphenylphosphane is CN(C)C(=S)[S-].CN(C)C(=S)[S-].CO.CO.[N-]=Nc1ccccn1.[Re].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(N,N-dimethylcarbamodithioate);methanol;pyridin-2-yliminoazanide;rhenium;triphenylphosphane?
The InChIKey is QVDWYYULQINCHM-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H15P.C5H4N3.2C3H7NS2.2CH4O.Re/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-8-5-3-1-2-4-7-5;2*1-4(2)3(5)6;2*1-2;/h1-15H;1-4H;2*1-2H3,(H,5,6);2*2H,1H3;/q;-1;;;;;/p-2.
What are the key properties of bis(N,N-dimethylcarbamodithioate);methanol;pyridin-2-yliminoazanide;rhenium;triphenylphosphane?
bis(N,N-dimethylcarbamodithioate);methanol;pyridin-2-yliminoazanide;rhenium;triphenylphosphane has a molecular weight of 859.14 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dimethylcarbamodithioate);methanol;pyridin-2-yliminoazanide;rhenium;triphenylphosphane is sourced from PubChem (CID 139151401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).