(1S,2S)-N-[2-(3,5-ditert-butylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-dimethylphenyl)-5-methylphenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-diphenylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3,5-di(propan-2-yl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine

C186H178F3N15 — CID 158158378

IUPAC(1S,2S)-N-[2-(3,5-ditert-butylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-dimethylphenyl)-5-methylphenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-diphenylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3,5-di(propan-2-yl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine
SMILESCC(C)(C)c1cc(-c2ccccc2N[C@@H](c2ccccc2)[C@@H](Nc2ccccn2)c2ccccc2)cc(C(C)(C)C)c1.CC(C)c1cc(-c2ccccc2N[C@@H](c2ccccc2)[C@@H](Nc2ccccn2)c2ccccc2)cc(C(C)C)c1.Cc1cc(-c2ccccc2N[C@@H](c2ccccc2)[C@@H](Nc2ccccn2)c2ccccc2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ccc(C)cc2N[C@@H](c2ccccc2)[C@@H](Nc2ccccn2)c2ccccc2)c1.c1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3N[C@@H](c3ccccc3)[C@@H](Nc3ccccn3)c3ccccc3)c2)cc1
InChIInChI=1S/C43H35N3.C39H43N3.C37H39N3.C34H33N3.C33H28F3N3/c1-5-17-32(18-6-1)36-29-37(33-19-7-2-8-20-33)31-38(30-36)39-25-13-14-26-40(39)45-42(34-21-9-3-10-22-34)43(35-23-11-4-12-24-35)46-41-27-15-16-28-44-41;1-38(2,3)31-25-30(26-32(27-31)39(4,5)6)33-21-13-14-22-34(33)41-36(28-17-9-7-10-18-28)37(29-19-11-8-12-20-29)42-35-23-15-16-24-40-35;1-26(2)30-23-31(27(3)4)25-32(24-30)33-19-11-12-20-34(33)39-36(28-15-7-5-8-16-28)37(29-17-9-6-10-18-29)40-35-21-13-14-22-38-35;1-24-17-18-30(29-21-25(2)20-26(3)22-29)31(23-24)36-33(27-12-6-4-7-13-27)34(28-14-8-5-9-15-28)37-32-16-10-11-19-35-32;1-23-20-26(22-27(21-23)33(34,35)36)28-16-8-9-17-29(28)38-31(24-12-4-2-5-13-24)32(25-14-6-3-7-15-25)39-30-18-10-11-19-37-30/h1-31,42-43,45H,(H,44,46);7-27,36-37,41H,1-6H3,(H,40,42);5-27,36-37,39H,1-4H3,(H,38,40);4-23,33-34,36H,1-3H3,(H,35,37);2-22,31-32,38H,1H3,(H,37,39)/t42-,43-;2*36-,37-;33-,34-;31-,32-/m00000/s1
InChIKeyFVYYDSGYYCUMMR-URZKDIEYSA-N
MW2680.57 g/mol
LogP49.20
Rot. Bonds44

About (1S,2S)-N-[2-(3,5-ditert-butylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-dimethylphenyl)-5-methylphenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-diphenylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3,5-di(propan-2-yl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine

(1S,2S)-N-[2-(3,5-ditert-butylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-dimethylphenyl)-5-methylphenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-diphenylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3,5-di(propan-2-yl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine (PubChem CID 158158378) has the molecular formula C186H178F3N15 and a molecular weight of 2680.57 g/mol. Its IUPAC name is (1S,2S)-N-[2-(3,5-ditert-butylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-dimethylphenyl)-5-methylphenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-diphenylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3,5-di(propan-2-yl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine.

Molecular Properties

Compound Name(1S,2S)-N-[2-(3,5-ditert-butylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-dimethylphenyl)-5-methylphenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-diphenylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3,5-di(propan-2-yl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine
PubChem CID158158378
Molecular FormulaC186H178F3N15
Molecular Weight2680.57 g/mol
Exact Mass2678.43
IUPAC Name(1S,2S)-N-[2-(3,5-ditert-butylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-dimethylphenyl)-5-methylphenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-diphenylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3,5-di(propan-2-yl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine
SMILESCC(C)(C)c1cc(-c2ccccc2N[C@@H](c2ccccc2)[C@@H](Nc2ccccn2)c2ccccc2)cc(C(C)(C)C)c1.CC(C)c1cc(-c2ccccc2N[C@@H](c2ccccc2)[C@@H](Nc2ccccn2)c2ccccc2)cc(C(C)C)c1.Cc1cc(-c2ccccc2N[C@@H](c2ccccc2)[C@@H](Nc2ccccn2)c2ccccc2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ccc(C)cc2N[C@@H](c2ccccc2)[C@@H](Nc2ccccn2)c2ccccc2)c1.c1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3N[C@@H](c3ccccc3)[C@@H](Nc3ccccn3)c3ccccc3)c2)cc1
InChIInChI=1S/C43H35N3.C39H43N3.C37H39N3.C34H33N3.C33H28F3N3/c1-5-17-32(18-6-1)36-29-37(33-19-7-2-8-20-33)31-38(30-36)39-25-13-14-26-40(39)45-42(34-21-9-3-10-22-34)43(35-23-11-4-12-24-35)46-41-27-15-16-28-44-41;1-38(2,3)31-25-30(26-32(27-31)39(4,5)6)33-21-13-14-22-34(33)41-36(28-17-9-7-10-18-28)37(29-19-11-8-12-20-29)42-35-23-15-16-24-40-35;1-26(2)30-23-31(27(3)4)25-32(24-30)33-19-11-12-20-34(33)39-36(28-15-7-5-8-16-28)37(29-17-9-6-10-18-29)40-35-21-13-14-22-38-35;1-24-17-18-30(29-21-25(2)20-26(3)22-29)31(23-24)36-33(27-12-6-4-7-13-27)34(28-14-8-5-9-15-28)37-32-16-10-11-19-35-32;1-23-20-26(22-27(21-23)33(34,35)36)28-16-8-9-17-29(28)38-31(24-12-4-2-5-13-24)32(25-14-6-3-7-15-25)39-30-18-10-11-19-37-30/h1-31,42-43,45H,(H,44,46);7-27,36-37,41H,1-6H3,(H,40,42);5-27,36-37,39H,1-4H3,(H,38,40);4-23,33-34,36H,1-3H3,(H,35,37);2-22,31-32,38H,1H3,(H,37,39)/t42-,43-;2*36-,37-;33-,34-;31-,32-/m00000/s1
InChIKeyFVYYDSGYYCUMMR-URZKDIEYSA-N
XLogP49.20
TPSA184.75 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds44
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002680.57
LogP ≤ 549.20
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Analyze (1S,2S)-N-[2-(3,5-ditert-butylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-dimethylphenyl)-5-methylphenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-diphenylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3,5-di(propan-2-yl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N-[2-(3,5-ditert-butylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-dimethylphenyl)-5-methylphenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-diphenylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3,5-di(propan-2-yl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine?
The IUPAC name of (1S,2S)-N-[2-(3,5-ditert-butylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-dimethylphenyl)-5-methylphenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-diphenylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3,5-di(propan-2-yl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine (CID 158158378) is (1S,2S)-N-[2-(3,5-ditert-butylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-dimethylphenyl)-5-methylphenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-diphenylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3,5-di(propan-2-yl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine.
What is the SMILES notation for (1S,2S)-N-[2-(3,5-ditert-butylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-dimethylphenyl)-5-methylphenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-diphenylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3,5-di(propan-2-yl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine?
The canonical SMILES for (1S,2S)-N-[2-(3,5-ditert-butylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-dimethylphenyl)-5-methylphenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-diphenylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3,5-di(propan-2-yl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine is CC(C)(C)c1cc(-c2ccccc2N[C@@H](c2ccccc2)[C@@H](Nc2ccccn2)c2ccccc2)cc(C(C)(C)C)c1.CC(C)c1cc(-c2ccccc2N[C@@H](c2ccccc2)[C@@H](Nc2ccccn2)c2ccccc2)cc(C(C)C)c1.Cc1cc(-c2ccccc2N[C@@H](c2ccccc2)[C@@H](Nc2ccccn2)c2ccccc2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ccc(C)cc2N[C@@H](c2ccccc2)[C@@H](Nc2ccccn2)c2ccccc2)c1.c1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3N[C@@H](c3ccccc3)[C@@H](Nc3ccccn3)c3ccccc3)c2)cc1.
What is the InChIKey of (1S,2S)-N-[2-(3,5-ditert-butylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-dimethylphenyl)-5-methylphenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-diphenylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3,5-di(propan-2-yl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine?
The InChIKey is FVYYDSGYYCUMMR-URZKDIEYSA-N. The full InChI is InChI=1S/C43H35N3.C39H43N3.C37H39N3.C34H33N3.C33H28F3N3/c1-5-17-32(18-6-1)36-29-37(33-19-7-2-8-20-33)31-38(30-36)39-25-13-14-26-40(39)45-42(34-21-9-3-10-22-34)43(35-23-11-4-12-24-35)46-41-27-15-16-28-44-41;1-38(2,3)31-25-30(26-32(27-31)39(4,5)6)33-21-13-14-22-34(33)41-36(28-17-9-7-10-18-28)37(29-19-11-8-12-20-29)42-35-23-15-16-24-40-35;1-26(2)30-23-31(27(3)4)25-32(24-30)33-19-11-12-20-34(33)39-36(28-15-7-5-8-16-28)37(29-17-9-6-10-18-29)40-35-21-13-14-22-38-35;1-24-17-18-30(29-21-25(2)20-26(3)22-29)31(23-24)36-33(27-12-6-4-7-13-27)34(28-14-8-5-9-15-28)37-32-16-10-11-19-35-32;1-23-20-26(22-27(21-23)33(34,35)36)28-16-8-9-17-29(28)38-31(24-12-4-2-5-13-24)32(25-14-6-3-7-15-25)39-30-18-10-11-19-37-30/h1-31,42-43,45H,(H,44,46);7-27,36-37,41H,1-6H3,(H,40,42);5-27,36-37,39H,1-4H3,(H,38,40);4-23,33-34,36H,1-3H3,(H,35,37);2-22,31-32,38H,1H3,(H,37,39)/t42-,43-;2*36-,37-;33-,34-;31-,32-/m00000/s1.
What are the key properties of (1S,2S)-N-[2-(3,5-ditert-butylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-dimethylphenyl)-5-methylphenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-diphenylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3,5-di(propan-2-yl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine?
(1S,2S)-N-[2-(3,5-ditert-butylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-dimethylphenyl)-5-methylphenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-diphenylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3,5-di(propan-2-yl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine has a molecular weight of 2680.57 g/mol, XLogP of 49.20, 44 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-N-[2-(3,5-ditert-butylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-dimethylphenyl)-5-methylphenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-(3,5-diphenylphenyl)phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3,5-di(propan-2-yl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine;(1S,2S)-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-1,2-diphenyl-N'-pyridin-2-ylethane-1,2-diamine is sourced from PubChem (CID 158158378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).