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CAS 83054-80-2 N N’-BIS(2 5-DI-T-BU-PHENYL)-3 4 9 10- molecular structure lightbox
CAS RN: 83054-80-2

N N’-BIS(2 5-DI-T-BU-PHENYL)-3 4 9 10-

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250106 100mg Out of stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250605 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS83054-80-2
  • Purity/Analytical Methods: >99.0%
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83054-80-2 / 7,18-bis(2,5-ditert-butylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

Standard CAS: 83054-80-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
83054-80-2
Multi CAS
No
Molecular Formula
C52H50N2O4
Molecular Weight
767.000000
Exact Mass
766.377058
InChI
InChI=1S/C52H50N2O4/c1-49(2,3)27-13-23-37(51(7,8)9)39(25-27)53-45(55)33-19-15-29-31-17-21-35-44-36(22-18-32(42(31)44)30-16-20-34(46(53)56)43(33)41(29)30)48(58)54(47(35)57)40-26-28(50(4,5)6)14-24-38(40)52(10,11)12/h13-26H,1-12H3
InChIKey
BIYPCKKQAHLMHG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
32
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
237.62
TPSA
74.76

LogP / Solubility

WLOGP
12.53
MLOGP
11.09
XLogP3
13.5
Consensus LogP
12.37
Log S (ESOL)
-12.76
Class (ESOL)
Insoluble
Log S (Ali)
-14.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.28
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.5

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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