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CAS 1267247-99-3 N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-biphenylamine molecular structure lightbox
CAS RN: 1267247-99-3

N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-biphenylamine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251117 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1267247-99-3
  • Purity/Analytical Methods: >99.0%
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1267247-99-3 / N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenylaniline

Standard CAS: 1267247-99-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1267247-99-3
Multi CAS
No
Molecular Formula
C33H27N
Molecular Weight
437.600000
Exact Mass
437.214350
SMILES
CC1(C2=CC=CC=C2C3=C1C=C(C=C3)C4=CC=C(C=C4)NC5=CC=C(C=C5)C6=CC=CC=C6)C
InChI
InChI=1S/C33H27N/c1-33(2)31-11-7-6-10-29(31)30-21-16-26(22-32(30)33)25-14-19-28(20-15-25)34-27-17-12-24(13-18-27)23-8-4-3-5-9-23/h3-22,34H,1-2H3
InChIKey
YAFZRDRWOQRUIP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
30
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
144.6
TPSA
12.03

LogP / Solubility

WLOGP
9.07
MLOGP
8.01
XLogP3
9.2
Consensus LogP
8.76
Log S (ESOL)
-8.66
Class (ESOL)
Insoluble
Log S (Ali)
-9.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.51
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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