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CAS 1705571-70-5 1-(7-(9,9′-bianthracen-10-yl)-9,9-diMethyl-9H-fluoren-2-yl)pyrene molecular structure lightbox
CAS RN: 1705571-70-5

1-(7-(9,9′-bianthracen-10-yl)-9,9-diMethyl-9H-fluoren-2-yl)pyrene

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  • Product code: starshine_CAS1705571-70-5
  • Purity/Analytical Methods: >99.0%
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1705571-70-5 / 1-[7-(10-anthracen-9-ylanthracen-9-yl)-9,9-dimethylfluoren-2-yl]pyrene

Standard CAS: 1705571-70-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1705571-70-5
Multi CAS
No
Molecular Formula
C59H38
Molecular Weight
746.900000
Exact Mass
746.297351
SMILES
CC1(C2=C(C=CC(=C2)C3=C4C=CC5=CC=CC6=C5C4=C(C=C6)C=C3)C7=C1C=C(C=C7)C8=C9C=CC=CC9=C(C1=CC=CC=C18)C1=C2C=CC=CC2=CC2=CC=CC=C21)C
InChI
InChI=1S/C59H38/c1-59(2)52-33-40(42-28-24-37-23-22-35-14-11-15-36-25-31-51(42)56(37)54(35)36)26-29-45(52)46-30-27-41(34-53(46)59)55-47-18-7-9-20-49(47)58(50-21-10-8-19-48(50)55)57-43-16-5-3-12-38(43)32-39-13-4-6-17-44(39)57/h3-34H,1-2H3
InChIKey
RECARWSUVKIFDV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
59
Aromatic heavy atom count
56
Fraction Csp3
0.05
Rotatable bonds
3
Molar refractivity
254.04
TPSA
0.0000

LogP / Solubility

WLOGP
16.5
MLOGP
14.59
XLogP3
17.4
Consensus LogP
16.16
Log S (ESOL)
-15.37
Class (ESOL)
Insoluble
Log S (Ali)
-17.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.57
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)
4.44

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
9

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