2-[(2R)-pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole;sulfane

C28H34N4S2 — CID 161193594

IUPAC2-[(2R)-pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole;sulfane
SMILESC1=C(c2ccc(-c3ccc(C4=CN=C([C@H]5CCCN5)C4)cc3)cc2)CC([C@@H]2CCCN2)=N1.S.S
InChIInChI=1S/C28H30N4.2H2S/c1-3-25(29-13-1)27-15-23(17-31-27)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24-16-28(32-18-24)26-4-2-14-30-26;;/h5-12,17-18,25-26,29-30H,1-4,13-16H2;2*1H2/t25-,26+;;
InChIKeyUUAXXTPSYAATME-AAQBMKABSA-N
MW490.74 g/mol
LogP5.45
Rot. Bonds5

About 2-[(2R)-pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole;sulfane

2-[(2R)-pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole;sulfane (PubChem CID 161193594) has the molecular formula C28H34N4S2 and a molecular weight of 490.74 g/mol. Its IUPAC name is 2-[(2R)-pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole;sulfane.

Molecular Properties

Compound Name2-[(2R)-pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole;sulfane
PubChem CID161193594
Molecular FormulaC28H34N4S2
Molecular Weight490.74 g/mol
Exact Mass490.22
IUPAC Name2-[(2R)-pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole;sulfane
SMILESC1=C(c2ccc(-c3ccc(C4=CN=C([C@H]5CCCN5)C4)cc3)cc2)CC([C@@H]2CCCN2)=N1.S.S
InChIInChI=1S/C28H30N4.2H2S/c1-3-25(29-13-1)27-15-23(17-31-27)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24-16-28(32-18-24)26-4-2-14-30-26;;/h5-12,17-18,25-26,29-30H,1-4,13-16H2;2*1H2/t25-,26+;;
InChIKeyUUAXXTPSYAATME-AAQBMKABSA-N
XLogP5.45
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.74
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole;sulfane?
The IUPAC name of 2-[(2R)-pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole;sulfane (CID 161193594) is 2-[(2R)-pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole;sulfane.
What is the SMILES notation for 2-[(2R)-pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole;sulfane?
The canonical SMILES for 2-[(2R)-pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole;sulfane is C1=C(c2ccc(-c3ccc(C4=CN=C([C@H]5CCCN5)C4)cc3)cc2)CC([C@@H]2CCCN2)=N1.S.S.
What is the InChIKey of 2-[(2R)-pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole;sulfane?
The InChIKey is UUAXXTPSYAATME-AAQBMKABSA-N. The full InChI is InChI=1S/C28H30N4.2H2S/c1-3-25(29-13-1)27-15-23(17-31-27)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24-16-28(32-18-24)26-4-2-14-30-26;;/h5-12,17-18,25-26,29-30H,1-4,13-16H2;2*1H2/t25-,26+;;.
What are the key properties of 2-[(2R)-pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole;sulfane?
2-[(2R)-pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole;sulfane has a molecular weight of 490.74 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole;sulfane is sourced from PubChem (CID 161193594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).