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

C46H36N4O4P2 — CID 59695541

IUPAC(3S)-2-[2-[(3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]ethyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione
SMILESO=c1c2ccccc2c(=O)n2n1C(c1ccccc1)P(CCP1C(c3ccccc3)n3c(=O)c4ccccc4c(=O)n3[C@@H]1c1ccccc1)[C@H]2c1ccccc1
InChIInChI=1S/C46H36N4O4P2/c51-39-35-25-13-14-26-36(35)40(52)48-44(32-19-7-2-8-20-32)55(43(47(39)48)31-17-5-1-6-18-31)29-30-56-45(33-21-9-3-10-22-33)49-41(53)37-27-15-16-28-38(37)42(54)50(49)46(56)34-23-11-4-12-24-34/h1-28,43-46H,29-30H2/t43-,44?,45-,46?,55?,56?/m0/s1
InChIKeyUNTWHSCBDQNEMM-UJGVLEGKSA-N
MW770.77 g/mol
LogP8.52
Rot. Bonds7

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

(3S)-2-[2-[(3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]ethyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione (PubChem CID 59695541) has the molecular formula C46H36N4O4P2 and a molecular weight of 770.77 g/mol. Its IUPAC name is (3S)-2-[2-[(3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]ethyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione.

Molecular Properties

Compound Name(3S)-2-[2-[(3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]ethyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione
PubChem CID59695541
Molecular FormulaC46H36N4O4P2
Molecular Weight770.77 g/mol
Exact Mass770.22
IUPAC Name(3S)-2-[2-[(3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]ethyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione
SMILESO=c1c2ccccc2c(=O)n2n1C(c1ccccc1)P(CCP1C(c3ccccc3)n3c(=O)c4ccccc4c(=O)n3[C@@H]1c1ccccc1)[C@H]2c1ccccc1
InChIInChI=1S/C46H36N4O4P2/c51-39-35-25-13-14-26-36(35)40(52)48-44(32-19-7-2-8-20-32)55(43(47(39)48)31-17-5-1-6-18-31)29-30-56-45(33-21-9-3-10-22-33)49-41(53)37-27-15-16-28-38(37)42(54)50(49)46(56)34-23-11-4-12-24-34/h1-28,43-46H,29-30H2/t43-,44?,45-,46?,55?,56?/m0/s1
InChIKeyUNTWHSCBDQNEMM-UJGVLEGKSA-N
XLogP8.52
TPSA88.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.77
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-2-[2-[(3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]ethyl]-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 (3S)-2-[2-[(3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]ethyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione?
The IUPAC name of (3S)-2-[2-[(3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]ethyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione (CID 59695541) is (3S)-2-[2-[(3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]ethyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione.
What is the SMILES notation for (3S)-2-[2-[(3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]ethyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione?
The canonical SMILES for (3S)-2-[2-[(3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]ethyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione is O=c1c2ccccc2c(=O)n2n1C(c1ccccc1)P(CCP1C(c3ccccc3)n3c(=O)c4ccccc4c(=O)n3[C@@H]1c1ccccc1)[C@H]2c1ccccc1.
What is the InChIKey of (3S)-2-[2-[(3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]ethyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione?
The InChIKey is UNTWHSCBDQNEMM-UJGVLEGKSA-N. The full InChI is InChI=1S/C46H36N4O4P2/c51-39-35-25-13-14-26-36(35)40(52)48-44(32-19-7-2-8-20-32)55(43(47(39)48)31-17-5-1-6-18-31)29-30-56-45(33-21-9-3-10-22-33)49-41(53)37-27-15-16-28-38(37)42(54)50(49)46(56)34-23-11-4-12-24-34/h1-28,43-46H,29-30H2/t43-,44?,45-,46?,55?,56?/m0/s1.
What are the key properties of (3S)-2-[2-[(3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]ethyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione?
(3S)-2-[2-[(3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]ethyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione has a molecular weight of 770.77 g/mol, XLogP of 8.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-[(3S)-5,10-dioxo-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-yl]ethyl]-1,3-diphenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione is sourced from PubChem (CID 59695541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).