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CAS 13003-12-8 butylidenebis[2-tert-butyl-5-methyl-p-phenylene]-P,P,P’,P’-tetratridecylbis(phosphine) molecular structure lightbox
CAS RN: 13003-12-8

butylidenebis[2-tert-butyl-5-methyl-p-phenylene]-P,P,P’,P’-tetratridecylbis(phosphine)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260412 1kg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS13003-12-8
  • Purity/Analytical Methods: >99.0%
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13003-12-8 / [2-tert-butyl-4-[1-[5-tert-butyl-4-di(tridecoxy)phosphanyloxy-2-methylphenyl]butyl]-5-methylphenyl] ditridecyl phosphite

Standard CAS: 13003-12-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
13003-12-8
Multi CAS
No
Molecular Formula
C78H144O6P2
Molecular Weight
1239.900000
Exact Mass
1239.043816
SMILES
CCCCCCCCCCCCCOP(OCCCCCCCCCCCCC)OC1=C(C=C(C(=C1)C)C(CCC)C2=CC(=C(C=C2C)OP(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C78H144O6P2/c1-14-19-23-27-31-35-39-43-47-51-55-60-79-85(80-61-56-52-48-44-40-36-32-28-24-20-15-2)83-75-64-68(6)71(66-73(75)77(8,9)10)70(59-18-5)72-67-74(78(11,12)13)76(65-69(72)7)84-86(81-62-57-53-49-45-41-37-33-29-25-21-16-3)82-63-58-54-50-46-42-38-34-30-26-22-17-4/h64-67,70H,14-63H2,1-13H3
InChIKey
BWCBWCHWFIPXMJ-UHFFFAOYSA-N

Physical Properties

Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
86
Aromatic heavy atom count
12
Fraction Csp3
0.85
Rotatable bonds
60
H-bond acceptors
6
Molar refractivity
381.26
TPSA
55.38

LogP / Solubility

WLOGP
28.35
MLOGP
25.07
XLogP3
33.8
Consensus LogP
29.07
Log S (ESOL)
-21.53
Class (ESOL)
Insoluble
Log S (Ali)
-30.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-38.45
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)
9.85

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 107 of 107 companies. For more detailed information, please visit ECHA C&L website.

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