(4R,4aS)-2-amino-4,6-diphenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C25H20N4 — CID 11838440

IUPAC(4R,4aS)-2-amino-4,6-diphenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccccc2)[C@@H]2CC(c3ccccc3)CC=C12
InChIInChI=1S/C25H20N4/c26-14-22-20-12-11-19(17-7-3-1-4-8-17)13-21(20)23(18-9-5-2-6-10-18)25(15-27,16-28)24(22)29/h1-10,12,19,21,23H,11,13,29H2/t19?,21-,23+/m1/s1
InChIKeySVKRRWGGOBPWRH-LVPCDLKWSA-N
MW376.46 g/mol
LogP4.67
Rot. Bonds2

About (4R,4aS)-2-amino-4,6-diphenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

(4R,4aS)-2-amino-4,6-diphenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 11838440) has the molecular formula C25H20N4 and a molecular weight of 376.46 g/mol. Its IUPAC name is (4R,4aS)-2-amino-4,6-diphenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4R,4aS)-2-amino-4,6-diphenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID11838440
Molecular FormulaC25H20N4
Molecular Weight376.46 g/mol
Exact Mass376.17
IUPAC Name(4R,4aS)-2-amino-4,6-diphenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccccc2)[C@@H]2CC(c3ccccc3)CC=C12
InChIInChI=1S/C25H20N4/c26-14-22-20-12-11-19(17-7-3-1-4-8-17)13-21(20)23(18-9-5-2-6-10-18)25(15-27,16-28)24(22)29/h1-10,12,19,21,23H,11,13,29H2/t19?,21-,23+/m1/s1
InChIKeySVKRRWGGOBPWRH-LVPCDLKWSA-N
XLogP4.67
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS)-2-amino-4,6-diphenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4R,4aS)-2-amino-4,6-diphenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 11838440) is (4R,4aS)-2-amino-4,6-diphenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4R,4aS)-2-amino-4,6-diphenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4R,4aS)-2-amino-4,6-diphenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccccc2)[C@@H]2CC(c3ccccc3)CC=C12.
What is the InChIKey of (4R,4aS)-2-amino-4,6-diphenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is SVKRRWGGOBPWRH-LVPCDLKWSA-N. The full InChI is InChI=1S/C25H20N4/c26-14-22-20-12-11-19(17-7-3-1-4-8-17)13-21(20)23(18-9-5-2-6-10-18)25(15-27,16-28)24(22)29/h1-10,12,19,21,23H,11,13,29H2/t19?,21-,23+/m1/s1.
What are the key properties of (4R,4aS)-2-amino-4,6-diphenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4R,4aS)-2-amino-4,6-diphenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 376.46 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS)-2-amino-4,6-diphenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 11838440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).