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

C30H25N2O2P — CID 101129668

IUPAC(1S,3S)-1,3-bis(2-methylphenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione
SMILESCc1ccccc1[C@H]1n2c(=O)c3ccccc3c(=O)n2[C@H](c2ccccc2C)P1c1ccccc1
InChIInChI=1S/C30H25N2O2P/c1-20-12-6-8-16-23(20)29-31-27(33)25-18-10-11-19-26(25)28(34)32(31)30(24-17-9-7-13-21(24)2)35(29)22-14-4-3-5-15-22/h3-19,29-30H,1-2H3/t29-,30-/m0/s1
InChIKeyMVIAWJXAMXTJSY-KYJUHHDHSA-N
MW476.52 g/mol
LogP5.69
Rot. Bonds3

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

(1S,3S)-1,3-bis(2-methylphenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione (PubChem CID 101129668) has the molecular formula C30H25N2O2P and a molecular weight of 476.52 g/mol. Its IUPAC name is (1S,3S)-1,3-bis(2-methylphenyl)-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-methylphenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione
PubChem CID101129668
Molecular FormulaC30H25N2O2P
Molecular Weight476.52 g/mol
Exact Mass476.17
IUPAC Name(1S,3S)-1,3-bis(2-methylphenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione
SMILESCc1ccccc1[C@H]1n2c(=O)c3ccccc3c(=O)n2[C@H](c2ccccc2C)P1c1ccccc1
InChIInChI=1S/C30H25N2O2P/c1-20-12-6-8-16-23(20)29-31-27(33)25-18-10-11-19-26(25)28(34)32(31)30(24-17-9-7-13-21(24)2)35(29)22-14-4-3-5-15-22/h3-19,29-30H,1-2H3/t29-,30-/m0/s1
InChIKeyMVIAWJXAMXTJSY-KYJUHHDHSA-N
XLogP5.69
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1,3-bis(2-methylphenyl)-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-methylphenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione (CID 101129668) is (1S,3S)-1,3-bis(2-methylphenyl)-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-methylphenyl)-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-methylphenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione is Cc1ccccc1[C@H]1n2c(=O)c3ccccc3c(=O)n2[C@H](c2ccccc2C)P1c1ccccc1.
What is the InChIKey of (1S,3S)-1,3-bis(2-methylphenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione?
The InChIKey is MVIAWJXAMXTJSY-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H25N2O2P/c1-20-12-6-8-16-23(20)29-31-27(33)25-18-10-11-19-26(25)28(34)32(31)30(24-17-9-7-13-21(24)2)35(29)22-14-4-3-5-15-22/h3-19,29-30H,1-2H3/t29-,30-/m0/s1.
What are the key properties of (1S,3S)-1,3-bis(2-methylphenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione?
(1S,3S)-1,3-bis(2-methylphenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione has a molecular weight of 476.52 g/mol, XLogP of 5.69, 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-methylphenyl)-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione is sourced from PubChem (CID 101129668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).