CAS RN: 2231670-85-0
Cyanine3.5 NHS ester
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS2231670-85-0
- Purity/Analytical Methods: >99.0%
2231670-85-0 / (2,5-dioxopyrrolidin-1-yl) 6-[1,1-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate;trifluoroborane;fluoride
Basic Information
CAS
2231670-85-0
Multi CAS
No
Molecular Formula
C42H44BF4N3O4
Molecular Weight
741.600000
Exact Mass
741.336100
SMILES
B(F)(F)F.CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)C)C=CC=C4C(C5=C(N4CCCCCC(=O)ON6C(=O)CCC6=O)C=CC7=CC=CC=C75)(C)C)C.[F-]
InChI
InChI=1S/C42H44N3O4.BF3.FH/c1-41(2)34(43(5)32-23-21-28-14-8-10-16-30(28)39(32)41)18-13-19-35-42(3,4)40-31-17-11-9-15-29(31)22-24-33(40)44(35)27-12-6-7-20-38(48)49-45-36(46)25-26-37(45)47;2-1(3)4;/h8-11,13-19,21-24H,6-7,12,20,25-27H2,1-5H3;;1H/q+1;;/p-1
InChIKey
AJQWBYBQWPADLY-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
20
Fraction Csp3
0.33
Rotatable bonds
9
H-bond acceptors
5
Molar refractivity
204.09
TPSA
69.93
LogP / Solubility
WLOGP
6.29
MLOGP
5.6
XLogP3
6.29
Consensus LogP
6.06
Log S (ESOL)
-8.08
Class (ESOL)
Insoluble
Log S (Ali)
-10.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.78
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)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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