(1S,3S,5aR,9aR)-2-[2-[(1S,3S,5aR,9aR)-1,3-bis(2-chlorophenyl)-5,10-dioxo-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-bis(2-chlorophenyl)-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione

C50H44Cl4N4O4P2 — CID 154703775

About (1S,3S,5aR,9aR)-2-[2-[(1S,3S,5aR,9aR)-1,3-bis(2-chlorophenyl)-5,10-dioxo-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-bis(2-chlorophenyl)-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione

(1S,3S,5aR,9aR)-2-[2-[(1S,3S,5aR,9aR)-1,3-bis(2-chlorophenyl)-5,10-dioxo-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-bis(2-chlorophenyl)-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione (PubChem CID 154703775) has the molecular formula C50H44Cl4N4O4P2 and a molecular weight of 968.69 g/mol. Its IUPAC name is (1S,3S,5aR,9aR)-2-[2-[(1S,3S,5aR,9aR)-1,3-bis(2-chlorophenyl)-5,10-dioxo-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-bis(2-chlorophenyl)-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione.

Molecular Properties

• Compound Name: (1S,3S,5aR,9aR)-2-[2-[(1S,3S,5aR,9aR)-1,3-bis(2-chlorophenyl)-5,10-dioxo-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-bis(2-chlorophenyl)-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione
• PubChem CID: 154703775
• Molecular Formula: C50H44Cl4N4O4P2
• Molecular Weight: 968.69 g/mol
• Exact Mass: 966.16
• IUPAC Name: (1S,3S,5aR,9aR)-2-[2-[(1S,3S,5aR,9aR)-1,3-bis(2-chlorophenyl)-5,10-dioxo-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-bis(2-chlorophenyl)-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione
• SMILES: O=C1[C@@H]2CCCC[C@H]2C(=O)N2[C@H](c3ccccc3Cl)P(c3ccccc3P3[C@@H](c4ccccc4Cl)N4C(=O)[C@@H]5CCCC[C@H]5C(=O)N4[C@@H]3c3ccccc3Cl)[C@@H](c3ccccc3Cl)N12
• InChI: InChI=1S/C50H44Cl4N4O4P2/c51-37-23-9-5-19-33(37)47-55-43(59)29-15-1-2-16-30(29)44(60)56(55)48(34-20-6-10-24-38(34)52)63(47)41-27-13-14-28-42(41)64-49(35-21-7-11-25-39(35)53)57-45(61)31-17-3-4-18-32(31)46(62)58(57)50(64)36-22-8-12-26-40(36)54/h5-14,19-32,47-50H,1-4,15-18H2/t29-,30-,31-,32-,47+,48+,49+,50+/m1/s1
• InChIKey: SQKCEHDVBUGMMJ-SZNDXWSLSA-N
• XLogP: 12.12
• TPSA: 81.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.69
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5aR,9aR)-2-[2-[(1S,3S,5aR,9aR)-1,3-bis(2-chlorophenyl)-5,10-dioxo-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-bis(2-chlorophenyl)-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione?

The IUPAC name of (1S,3S,5aR,9aR)-2-[2-[(1S,3S,5aR,9aR)-1,3-bis(2-chlorophenyl)-5,10-dioxo-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-bis(2-chlorophenyl)-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione (CID 154703775) is (1S,3S,5aR,9aR)-2-[2-[(1S,3S,5aR,9aR)-1,3-bis(2-chlorophenyl)-5,10-dioxo-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-bis(2-chlorophenyl)-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione.

What is the SMILES notation for (1S,3S,5aR,9aR)-2-[2-[(1S,3S,5aR,9aR)-1,3-bis(2-chlorophenyl)-5,10-dioxo-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-bis(2-chlorophenyl)-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione?

The canonical SMILES for (1S,3S,5aR,9aR)-2-[2-[(1S,3S,5aR,9aR)-1,3-bis(2-chlorophenyl)-5,10-dioxo-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-bis(2-chlorophenyl)-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione is O=C1[C@@H]2CCCC[C@H]2C(=O)N2[C@H](c3ccccc3Cl)P(c3ccccc3P3[C@@H](c4ccccc4Cl)N4C(=O)[C@@H]5CCCC[C@H]5C(=O)N4[C@@H]3c3ccccc3Cl)[C@@H](c3ccccc3Cl)N12.

What is the InChIKey of (1S,3S,5aR,9aR)-2-[2-[(1S,3S,5aR,9aR)-1,3-bis(2-chlorophenyl)-5,10-dioxo-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-bis(2-chlorophenyl)-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione?

The InChIKey is SQKCEHDVBUGMMJ-SZNDXWSLSA-N. The full InChI is InChI=1S/C50H44Cl4N4O4P2/c51-37-23-9-5-19-33(37)47-55-43(59)29-15-1-2-16-30(29)44(60)56(55)48(34-20-6-10-24-38(34)52)63(47)41-27-13-14-28-42(41)64-49(35-21-7-11-25-39(35)53)57-45(61)31-17-3-4-18-32(31)46(62)58(57)50(64)36-22-8-12-26-40(36)54/h5-14,19-32,47-50H,1-4,15-18H2/t29-,30-,31-,32-,47+,48+,49+,50+/m1/s1.

What are the key properties of (1S,3S,5aR,9aR)-2-[2-[(1S,3S,5aR,9aR)-1,3-bis(2-chlorophenyl)-5,10-dioxo-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-bis(2-chlorophenyl)-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione?

(1S,3S,5aR,9aR)-2-[2-[(1S,3S,5aR,9aR)-1,3-bis(2-chlorophenyl)-5,10-dioxo-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-bis(2-chlorophenyl)-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione has a molecular weight of 968.69 g/mol, XLogP of 12.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5aR,9aR)-2-[2-[(1S,3S,5aR,9aR)-1,3-bis(2-chlorophenyl)-5,10-dioxo-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-bis(2-chlorophenyl)-1,3,5a,6,7,8,9,9a-octahydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione is sourced from PubChem (CID 154703775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).