2-[8-[(4R,7S,8R)-12-chloro-14-fluoro-20-[(2-methylpropan-2-yl)oxycarbonyl]-17-methylsulfonyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallanylidene-sulfanylidenephosphanium

C36H34ClF2N4O6PS2Tl+ — CID 170523214

About 2-[8-[(4R,7S,8R)-12-chloro-14-fluoro-20-[(2-methylpropan-2-yl)oxycarbonyl]-17-methylsulfonyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallanylidene-sulfanylidenephosphanium

2-[8-[(4R,7S,8R)-12-chloro-14-fluoro-20-[(2-methylpropan-2-yl)oxycarbonyl]-17-methylsulfonyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallanylidene-sulfanylidenephosphanium (PubChem CID 170523214) has the molecular formula C36H34ClF2N4O6PS2Tl+ and a molecular weight of 991.63 g/mol. Its IUPAC name is 2-[8-[(4R,7S,8R)-12-chloro-14-fluoro-20-[(2-methylpropan-2-yl)oxycarbonyl]-17-methylsulfonyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallanylidene-sulfanylidenephosphanium.

Molecular Properties

• Compound Name: 2-[8-[(4R,7S,8R)-12-chloro-14-fluoro-20-[(2-methylpropan-2-yl)oxycarbonyl]-17-methylsulfonyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallanylidene-sulfanylidenephosphanium
• PubChem CID: 170523214
• Molecular Formula: C36H34ClF2N4O6PS2Tl+
• Molecular Weight: 991.63 g/mol
• Exact Mass: 991.11
• IUPAC Name: 2-[8-[(4R,7S,8R)-12-chloro-14-fluoro-20-[(2-methylpropan-2-yl)oxycarbonyl]-17-methylsulfonyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallanylidene-sulfanylidenephosphanium
• SMILES: COCOc1cc(-c2c(Cl)c3c4c(nc(S(C)(=O)=O)nc4c2F)N2C[C@H]4CC[C@@H]([C@H]2CC3)N4C(=O)OC(C)(C)C)c2c(C#C[Tl]=[P+]=S)c(F)ccc2c1
• InChI: InChI=1S/C36H34ClF2N4O6S.PS.Tl/c1-7-21-24(38)11-8-18-14-20(48-17-47-5)15-23(27(18)21)28-30(37)22-10-13-25-26-12-9-19(43(26)35(44)49-36(2,3)4)16-42(25)33-29(22)32(31(28)39)40-34(41-33)50(6,45)46;1-2;/h8,11,14-15,19,25-26H,9-10,12-13,16-17H2,2-6H3;;/q;-1;+2/t19-,25-,26+;;/m1../s1
• InChIKey: QBGLVNVLQDPHJI-XSTCZPQNSA-N
• XLogP: 7.01
• TPSA: 111.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.63
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(4R,7S,8R)-12-chloro-14-fluoro-20-[(2-methylpropan-2-yl)oxycarbonyl]-17-methylsulfonyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallanylidene-sulfanylidenephosphanium?

The IUPAC name of 2-[8-[(4R,7S,8R)-12-chloro-14-fluoro-20-[(2-methylpropan-2-yl)oxycarbonyl]-17-methylsulfonyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallanylidene-sulfanylidenephosphanium (CID 170523214) is 2-[8-[(4R,7S,8R)-12-chloro-14-fluoro-20-[(2-methylpropan-2-yl)oxycarbonyl]-17-methylsulfonyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallanylidene-sulfanylidenephosphanium.

What is the SMILES notation for 2-[8-[(4R,7S,8R)-12-chloro-14-fluoro-20-[(2-methylpropan-2-yl)oxycarbonyl]-17-methylsulfonyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallanylidene-sulfanylidenephosphanium?

The canonical SMILES for 2-[8-[(4R,7S,8R)-12-chloro-14-fluoro-20-[(2-methylpropan-2-yl)oxycarbonyl]-17-methylsulfonyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallanylidene-sulfanylidenephosphanium is COCOc1cc(-c2c(Cl)c3c4c(nc(S(C)(=O)=O)nc4c2F)N2C[C@H]4CC[C@@H]([C@H]2CC3)N4C(=O)OC(C)(C)C)c2c(C#C[Tl]=[P+]=S)c(F)ccc2c1.

What is the InChIKey of 2-[8-[(4R,7S,8R)-12-chloro-14-fluoro-20-[(2-methylpropan-2-yl)oxycarbonyl]-17-methylsulfonyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallanylidene-sulfanylidenephosphanium?

The InChIKey is QBGLVNVLQDPHJI-XSTCZPQNSA-N. The full InChI is InChI=1S/C36H34ClF2N4O6S.PS.Tl/c1-7-21-24(38)11-8-18-14-20(48-17-47-5)15-23(27(18)21)28-30(37)22-10-13-25-26-12-9-19(43(26)35(44)49-36(2,3)4)16-42(25)33-29(22)32(31(28)39)40-34(41-33)50(6,45)46;1-2;/h8,11,14-15,19,25-26H,9-10,12-13,16-17H2,2-6H3;;/q;-1;+2/t19-,25-,26+;;/m1../s1.

What are the key properties of 2-[8-[(4R,7S,8R)-12-chloro-14-fluoro-20-[(2-methylpropan-2-yl)oxycarbonyl]-17-methylsulfonyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallanylidene-sulfanylidenephosphanium?

2-[8-[(4R,7S,8R)-12-chloro-14-fluoro-20-[(2-methylpropan-2-yl)oxycarbonyl]-17-methylsulfonyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallanylidene-sulfanylidenephosphanium has a molecular weight of 991.63 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[(4R,7S,8R)-12-chloro-14-fluoro-20-[(2-methylpropan-2-yl)oxycarbonyl]-17-methylsulfonyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallanylidene-sulfanylidenephosphanium is sourced from PubChem (CID 170523214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).