CAS 229177-79-1 (R)-(+)-2,2′-BIS(N-DIPHENYLPHOSPHINOAMINO)-5,5′,6,6′,7,7′,8,8′-OCTAHYDRO-1,1′-BINAPHTHYL molecular structure

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CAS RN: 229177-79-1

(R)-(+)-2,2′-BIS(N-DIPHENYLPHOSPHINOAMINO)-5,5′,6,6′,7,7′,8,8′-OCTAHYDRO-1,1′-BINAPHTHYL

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Batchno.20250922	5mg	Out of stock	15 business days	Inquiry

Product code: starshine_CAS229177-79-1
Purity/Analytical Methods: >99.0%

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229177-79-1 / N-diphenylphosphanyl-1-[2-(diphenylphosphanylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-amine

Standard CAS: 229177-79-1 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

229177-79-1

Multi CAS

Molecular Formula

C44H42N2P2

Molecular Weight

660.800000

Exact Mass

660.282323

SMILES

C1CCC2=C(C1)C=CC(=C2C3=C(C=CC4=C3CCCC4)NP(C5=CC=CC=C5)C6=CC=CC=C6)NP(C7=CC=CC=C7)C8=CC=CC=C8

InChI

InChI=1S/C44H42N2P2/c1-5-19-35(20-6-1)47(36-21-7-2-8-22-36)45-41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46-48(37-23-9-3-10-24-37)38-25-11-4-12-26-38/h1-12,19-26,29-32,45-46H,13-18,27-28H2

InChIKey

GTPWPBWUIWYZCB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.18

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

210.55

TPSA

24.06

LogP / Solubility

WLOGP

10.03

MLOGP

8.88

XLogP3

12.3

Consensus LogP

10.4

Log S (ESOL)

-10.22

Class (ESOL)

Insoluble

Log S (Ali)

-12.22

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-13.36

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

0.37

Drug-likeness / Medicinal Chemistry

Lipinski

Ghose

Veber

Yes

Egan

Muegge

Bioavailability score

0.17

Brenk alerts

Leadlikeness

Synthetic Accessibility

6.5

(R)-(+)-2,2′-BIS(N-DIPHENYLPHOSPHINOAMINO)-5,5′,6,6′,7,7′,8,8′-OCTAHYDRO-1,1′-BINAPHTHYL

Product Availability

229177-79-1 / N-diphenylphosphanyl-1-[2-(diphenylphosphanylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-amine

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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