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CAS 597554-77-3 10,15-Dihydro-2,7,12-triiodo-5,5,10,10,15,15-hexamethyl-5H-tribenzo[a,f,k]trindene molecular structure lightbox
CAS RN: 597554-77-3

10,15-Dihydro-2,7,12-triiodo-5,5,10,10,15,15-hexamethyl-5H-tribenzo[a,f,k]trindene

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250804 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS597554-77-3
  • Purity/Analytical Methods: >99.0%
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597554-77-3 / 6,15,24-triiodo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene

Standard CAS: 597554-77-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
597554-77-3
Multi CAS
No
Molecular Formula
C33H27I3
Molecular Weight
804.300000
Exact Mass
803.924700
InChI
InChI=1S/C33H27I3/c1-31(2)22-13-16(34)7-10-19(22)25-28(31)26-20-11-8-17(35)14-23(20)32(3,4)30(26)27-21-12-9-18(36)15-24(21)33(5,6)29(25)27/h7-15H,1-6H3
InChIKey
KQXFBSCSRKMCAZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
24
Fraction Csp3
0.27
Molar refractivity
177.28
TPSA
0.0000

LogP / Solubility

WLOGP
10.42
MLOGP
9.24
XLogP3
11.4
Consensus LogP
10.35
Log S (ESOL)
-11.88
Class (ESOL)
Insoluble
Log S (Ali)
-13.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.54
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)
-0.23

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
6

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