tert-butyl 2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane

C43H49F4N5O4S2 — CID 159438487

About tert-butyl 2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane

tert-butyl 2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane (PubChem CID 159438487) has the molecular formula C43H49F4N5O4S2 and a molecular weight of 840.02 g/mol. Its IUPAC name is tert-butyl 2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane
• PubChem CID: 159438487
• Molecular Formula: C43H49F4N5O4S2
• Molecular Weight: 840.02 g/mol
• Exact Mass: 839.32
• IUPAC Name: tert-butyl 2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane
• SMILES: CC(C)(C)OC(=O)N1CCCC1C1=NC=C(c2ccc3c(c2)C(F)(F)C(F)(F)c2cc(-c4ccc5nc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)ccc2-3)C1.S.S
• InChI: InChI=1S/C43H45F4N5O4.2H2S/c1-40(2,3)55-38(53)51-17-7-9-35(51)34-22-27(23-48-34)25-12-15-29-28-14-11-24(19-30(28)42(44,45)43(46,47)31(29)20-25)26-13-16-32-33(21-26)50-37(49-32)36-10-8-18-52(36)39(54)56-41(4,5)6;;/h11-16,19-21,23,35-36H,7-10,17-18,22H2,1-6H3,(H,49,50);2*1H2/t35?,36-;;/m0../s1
• InChIKey: LRWJTFFPERNYIZ-JCNXHKKYSA-N
• XLogP: 10.98
• TPSA: 100.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.02
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane?

The IUPAC name of tert-butyl 2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane (CID 159438487) is tert-butyl 2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane.

What is the SMILES notation for tert-butyl 2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane?

The canonical SMILES for tert-butyl 2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane is CC(C)(C)OC(=O)N1CCCC1C1=NC=C(c2ccc3c(c2)C(F)(F)C(F)(F)c2cc(-c4ccc5nc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)ccc2-3)C1.S.S.

What is the InChIKey of tert-butyl 2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane?

The InChIKey is LRWJTFFPERNYIZ-JCNXHKKYSA-N. The full InChI is InChI=1S/C43H45F4N5O4.2H2S/c1-40(2,3)55-38(53)51-17-7-9-35(51)34-22-27(23-48-34)25-12-15-29-28-14-11-24(19-30(28)42(44,45)43(46,47)31(29)20-25)26-13-16-32-33(21-26)50-37(49-32)36-10-8-18-52(36)39(54)56-41(4,5)6;;/h11-16,19-21,23,35-36H,7-10,17-18,22H2,1-6H3,(H,49,50);2*1H2/t35?,36-;;/m0../s1.

What are the key properties of tert-butyl 2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane?

tert-butyl 2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane has a molecular weight of 840.02 g/mol, XLogP of 10.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane is sourced from PubChem (CID 159438487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).