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CAS 12132-04-6 DICARBONYL(PENTAMETHYLCYCLOPENTADIENYL)MOLYBDENUM DIMER molecular structure lightbox
CAS RN: 12132-04-6

DICARBONYL(PENTAMETHYLCYCLOPENTADIENYL)MOLYBDENUM DIMER

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Batchno.20260128 50mg Out of stock Inquiry
  • Product code: starshine_CAS12132-04-6
  • Purity/Analytical Methods: >99.0%
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12132-04-6 / carbon monoxide;bis(molybdenum(3+));bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene)

Dicarbonyl(pentamethylcyclopentadienyl)molybdenum(V) dimer | RefChem:586609 | 623-242-4

Standard CAS: 12132-04-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
12132-04-6
Multi CAS
Yes
Molecular Formula
C24H30Mo2O4+4
Molecular Weight
574.400000
Exact Mass
576.024488
SMILES
C[C-]1C(=C(C(=C1C)C)C)C.C[C-]1C(=C(C(=C1C)C)C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mo+3].[Mo+3]
InChI
InChI=1S/2C10H15.4CO.2Mo/c2*1-6-7(2)9(4)10(5)8(6)3;4*1-2;;/h2*1-5H3;;;;;;/q2*-1;;;;;2*+3
InChIKey
UHTGPTQQPOAPQU-UHFFFAOYSA-N
Synonyms
Dicarbonyl(pentamethylcyclopentadienyl)molybdenum(V) dimer RefChem:586609 623-242-4

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
10
Fraction Csp3
0.42
H-bond acceptors
6
Molar refractivity
107.16
TPSA
79.6

LogP / Solubility

WLOGP
5.74
MLOGP
5.1
XLogP3
5.74
Consensus LogP
5.53
Log S (ESOL)
-7.26
Class (ESOL)
Insoluble
Log S (Ali)
-8.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.16
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.15

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H310 (90.5%): Fatal in contact with skin [Danger Acute toxicity, dermal] H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, and P501

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