(1S,3S)-2-[2-[(1R,3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione

C50H36N4O4P2 — CID 59745511

IUPAC(1S,3S)-2-[2-[(1R,3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione
SMILESO=c1c2ccccc2c(=O)n2n1[C@@H](c1ccccc1)P(c1ccccc1P1[C@@H](c3ccccc3)n3c(=O)c4ccccc4c(=O)n3[C@@H]1c1ccccc1)[C@H]2c1ccccc1
InChIInChI=1S/C50H36N4O4P2/c55-43-37-27-13-14-28-38(37)44(56)52-48(34-21-7-2-8-22-34)59(47(51(43)52)33-19-5-1-6-20-33)41-31-17-18-32-42(41)60-49(35-23-9-3-10-24-35)53-45(57)39-29-15-16-30-40(39)46(58)54(53)50(60)36-25-11-4-12-26-36/h1-32,47-50H/t47-,48-,49-,50+,60?/m0/s1
InChIKeyXOHRXUZOOCWBDR-UGESJXLNSA-N
MW818.81 g/mol
LogP8.47
Rot. Bonds6

About (1S,3S)-2-[2-[(1R,3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione

(1S,3S)-2-[2-[(1R,3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione (PubChem CID 59745511) has the molecular formula C50H36N4O4P2 and a molecular weight of 818.81 g/mol. Its IUPAC name is (1S,3S)-2-[2-[(1R,3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione.

Molecular Properties

Compound Name(1S,3S)-2-[2-[(1R,3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione
PubChem CID59745511
Molecular FormulaC50H36N4O4P2
Molecular Weight818.81 g/mol
Exact Mass818.22
IUPAC Name(1S,3S)-2-[2-[(1R,3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione
SMILESO=c1c2ccccc2c(=O)n2n1[C@@H](c1ccccc1)P(c1ccccc1P1[C@@H](c3ccccc3)n3c(=O)c4ccccc4c(=O)n3[C@@H]1c1ccccc1)[C@H]2c1ccccc1
InChIInChI=1S/C50H36N4O4P2/c55-43-37-27-13-14-28-38(37)44(56)52-48(34-21-7-2-8-22-34)59(47(51(43)52)33-19-5-1-6-20-33)41-31-17-18-32-42(41)60-49(35-23-9-3-10-24-35)53-45(57)39-29-15-16-30-40(39)46(58)54(53)50(60)36-25-11-4-12-26-36/h1-32,47-50H/t47-,48-,49-,50+,60?/m0/s1
InChIKeyXOHRXUZOOCWBDR-UGESJXLNSA-N
XLogP8.47
TPSA88.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.81
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,3S)-2-[2-[(1R,3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-2-[2-[(1R,3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione?
The IUPAC name of (1S,3S)-2-[2-[(1R,3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione (CID 59745511) is (1S,3S)-2-[2-[(1R,3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione.
What is the SMILES notation for (1S,3S)-2-[2-[(1R,3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione?
The canonical SMILES for (1S,3S)-2-[2-[(1R,3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione is O=c1c2ccccc2c(=O)n2n1[C@@H](c1ccccc1)P(c1ccccc1P1[C@@H](c3ccccc3)n3c(=O)c4ccccc4c(=O)n3[C@@H]1c1ccccc1)[C@H]2c1ccccc1.
What is the InChIKey of (1S,3S)-2-[2-[(1R,3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione?
The InChIKey is XOHRXUZOOCWBDR-UGESJXLNSA-N. The full InChI is InChI=1S/C50H36N4O4P2/c55-43-37-27-13-14-28-38(37)44(56)52-48(34-21-7-2-8-22-34)59(47(51(43)52)33-19-5-1-6-20-33)41-31-17-18-32-42(41)60-49(35-23-9-3-10-24-35)53-45(57)39-29-15-16-30-40(39)46(58)54(53)50(60)36-25-11-4-12-26-36/h1-32,47-50H/t47-,48-,49-,50+,60?/m0/s1.
What are the key properties of (1S,3S)-2-[2-[(1R,3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione?
(1S,3S)-2-[2-[(1R,3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione has a molecular weight of 818.81 g/mol, XLogP of 8.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-2-[2-[(1R,3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]phenyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione is sourced from PubChem (CID 59745511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).