(1S,3S)-1,3-bis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione

C28H11F10N2O2P — CID 101129670

IUPAC(1S,3S)-1,3-bis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione
SMILESO=c1c2ccccc2c(=O)n2n1[C@H](c1c(F)c(F)c(F)c(F)c1F)P(c1ccccc1)[C@H]2c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C28H11F10N2O2P/c29-15-13(16(30)20(34)23(37)19(15)33)27-39-25(41)11-8-4-5-9-12(11)26(42)40(39)28(43(27)10-6-2-1-3-7-10)14-17(31)21(35)24(38)22(36)18(14)32/h1-9,27-28H/t27-,28-/m0/s1
InChIKeyNLFXEEROKVUESK-NSOVKSMOSA-N
MW628.36 g/mol
LogP6.47
Rot. Bonds3

About (1S,3S)-1,3-bis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione

(1S,3S)-1,3-bis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione (PubChem CID 101129670) has the molecular formula C28H11F10N2O2P and a molecular weight of 628.36 g/mol. Its IUPAC name is (1S,3S)-1,3-bis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione.

Molecular Properties

Compound Name(1S,3S)-1,3-bis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione
PubChem CID101129670
Molecular FormulaC28H11F10N2O2P
Molecular Weight628.36 g/mol
Exact Mass628.04
IUPAC Name(1S,3S)-1,3-bis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione
SMILESO=c1c2ccccc2c(=O)n2n1[C@H](c1c(F)c(F)c(F)c(F)c1F)P(c1ccccc1)[C@H]2c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C28H11F10N2O2P/c29-15-13(16(30)20(34)23(37)19(15)33)27-39-25(41)11-8-4-5-9-12(11)26(42)40(39)28(43(27)10-6-2-1-3-7-10)14-17(31)21(35)24(38)22(36)18(14)32/h1-9,27-28H/t27-,28-/m0/s1
InChIKeyNLFXEEROKVUESK-NSOVKSMOSA-N
XLogP6.47
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.36
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1S,3S)-1,3-bis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1,3-bis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione?
The IUPAC name of (1S,3S)-1,3-bis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione (CID 101129670) is (1S,3S)-1,3-bis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione.
What is the SMILES notation for (1S,3S)-1,3-bis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione?
The canonical SMILES for (1S,3S)-1,3-bis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione is O=c1c2ccccc2c(=O)n2n1[C@H](c1c(F)c(F)c(F)c(F)c1F)P(c1ccccc1)[C@H]2c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (1S,3S)-1,3-bis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione?
The InChIKey is NLFXEEROKVUESK-NSOVKSMOSA-N. The full InChI is InChI=1S/C28H11F10N2O2P/c29-15-13(16(30)20(34)23(37)19(15)33)27-39-25(41)11-8-4-5-9-12(11)26(42)40(39)28(43(27)10-6-2-1-3-7-10)14-17(31)21(35)24(38)22(36)18(14)32/h1-9,27-28H/t27-,28-/m0/s1.
What are the key properties of (1S,3S)-1,3-bis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione?
(1S,3S)-1,3-bis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione has a molecular weight of 628.36 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1,3-bis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione is sourced from PubChem (CID 101129670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).