(3S)-3-(4-tert-butylphenyl)-5-[4-[(3S)-5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazolidin-3-yl]phenyl]-4-phenyl-1,2,4-triazolidine

C42H48N6 — CID 58654577

About (3S)-3-(4-tert-butylphenyl)-5-[4-[(3S)-5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazolidin-3-yl]phenyl]-4-phenyl-1,2,4-triazolidine

(3S)-3-(4-tert-butylphenyl)-5-[4-[(3S)-5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazolidin-3-yl]phenyl]-4-phenyl-1,2,4-triazolidine (PubChem CID 58654577) has the molecular formula C42H48N6 and a molecular weight of 636.89 g/mol. Its IUPAC name is (3S)-3-(4-tert-butylphenyl)-5-[4-[(3S)-5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazolidin-3-yl]phenyl]-4-phenyl-1,2,4-triazolidine.

Molecular Properties

• Compound Name: (3S)-3-(4-tert-butylphenyl)-5-[4-[(3S)-5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazolidin-3-yl]phenyl]-4-phenyl-1,2,4-triazolidine
• PubChem CID: 58654577
• Molecular Formula: C42H48N6
• Molecular Weight: 636.89 g/mol
• Exact Mass: 636.39
• IUPAC Name: (3S)-3-(4-tert-butylphenyl)-5-[4-[(3S)-5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazolidin-3-yl]phenyl]-4-phenyl-1,2,4-triazolidine
• SMILES: CC(C)(C)c1ccc(C2NN[C@@H](c3ccc(C4NN[C@@H](c5ccc(C(C)(C)C)cc5)N4c4ccccc4)cc3)N2c2ccccc2)cc1
• InChI: InChI=1S/C42H48N6/c1-41(2,3)33-25-21-31(22-26-33)39-45-43-37(47(39)35-13-9-7-10-14-35)29-17-19-30(20-18-29)38-44-46-40(48(38)36-15-11-8-12-16-36)32-23-27-34(28-24-32)42(4,5)6/h7-28,37-40,43-46H,1-6H3/t37-,38?,39?,40-/m1/s1
• InChIKey: CHLXYGBPIDPPEF-DJPBXQNGSA-N
• XLogP: 8.91
• TPSA: 54.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.89
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-tert-butylphenyl)-5-[4-[(3S)-5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazolidin-3-yl]phenyl]-4-phenyl-1,2,4-triazolidine?

The IUPAC name of (3S)-3-(4-tert-butylphenyl)-5-[4-[(3S)-5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazolidin-3-yl]phenyl]-4-phenyl-1,2,4-triazolidine (CID 58654577) is (3S)-3-(4-tert-butylphenyl)-5-[4-[(3S)-5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazolidin-3-yl]phenyl]-4-phenyl-1,2,4-triazolidine.

What is the SMILES notation for (3S)-3-(4-tert-butylphenyl)-5-[4-[(3S)-5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazolidin-3-yl]phenyl]-4-phenyl-1,2,4-triazolidine?

The canonical SMILES for (3S)-3-(4-tert-butylphenyl)-5-[4-[(3S)-5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazolidin-3-yl]phenyl]-4-phenyl-1,2,4-triazolidine is CC(C)(C)c1ccc(C2NN[C@@H](c3ccc(C4NN[C@@H](c5ccc(C(C)(C)C)cc5)N4c4ccccc4)cc3)N2c2ccccc2)cc1.

What is the InChIKey of (3S)-3-(4-tert-butylphenyl)-5-[4-[(3S)-5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazolidin-3-yl]phenyl]-4-phenyl-1,2,4-triazolidine?

The InChIKey is CHLXYGBPIDPPEF-DJPBXQNGSA-N. The full InChI is InChI=1S/C42H48N6/c1-41(2,3)33-25-21-31(22-26-33)39-45-43-37(47(39)35-13-9-7-10-14-35)29-17-19-30(20-18-29)38-44-46-40(48(38)36-15-11-8-12-16-36)32-23-27-34(28-24-32)42(4,5)6/h7-28,37-40,43-46H,1-6H3/t37-,38?,39?,40-/m1/s1.

What are the key properties of (3S)-3-(4-tert-butylphenyl)-5-[4-[(3S)-5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazolidin-3-yl]phenyl]-4-phenyl-1,2,4-triazolidine?

(3S)-3-(4-tert-butylphenyl)-5-[4-[(3S)-5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazolidin-3-yl]phenyl]-4-phenyl-1,2,4-triazolidine has a molecular weight of 636.89 g/mol, XLogP of 8.91, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(4-tert-butylphenyl)-5-[4-[(3S)-5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazolidin-3-yl]phenyl]-4-phenyl-1,2,4-triazolidine is sourced from PubChem (CID 58654577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).