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

C36H25N2O2P — CID 101129669

IUPAC(1S,3S)-1,3-dinaphthalen-2-yl-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione
SMILESO=c1c2ccccc2c(=O)n2n1[C@H](c1ccc3ccccc3c1)P(c1ccccc1)[C@H]2c1ccc2ccccc2c1
InChIInChI=1S/C36H25N2O2P/c39-33-31-16-8-9-17-32(31)34(40)38-36(29-21-19-25-11-5-7-13-27(25)23-29)41(30-14-2-1-3-15-30)35(37(33)38)28-20-18-24-10-4-6-12-26(24)22-28/h1-23,35-36H/t35-,36-/m0/s1
InChIKeyBHHVYEIAHBBRSK-ZPGRZCPFSA-N
MW548.58 g/mol
LogP7.38
Rot. Bonds3

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

(1S,3S)-1,3-dinaphthalen-2-yl-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione (PubChem CID 101129669) has the molecular formula C36H25N2O2P and a molecular weight of 548.58 g/mol. Its IUPAC name is (1S,3S)-1,3-dinaphthalen-2-yl-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione.

Molecular Properties

Compound Name(1S,3S)-1,3-dinaphthalen-2-yl-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione
PubChem CID101129669
Molecular FormulaC36H25N2O2P
Molecular Weight548.58 g/mol
Exact Mass548.17
IUPAC Name(1S,3S)-1,3-dinaphthalen-2-yl-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione
SMILESO=c1c2ccccc2c(=O)n2n1[C@H](c1ccc3ccccc3c1)P(c1ccccc1)[C@H]2c1ccc2ccccc2c1
InChIInChI=1S/C36H25N2O2P/c39-33-31-16-8-9-17-32(31)34(40)38-36(29-21-19-25-11-5-7-13-27(25)23-29)41(30-14-2-1-3-15-30)35(37(33)38)28-20-18-24-10-4-6-12-26(24)22-28/h1-23,35-36H/t35-,36-/m0/s1
InChIKeyBHHVYEIAHBBRSK-ZPGRZCPFSA-N
XLogP7.38
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.58
LogP ≤ 57.38
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-dinaphthalen-2-yl-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione?
The IUPAC name of (1S,3S)-1,3-dinaphthalen-2-yl-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione (CID 101129669) is (1S,3S)-1,3-dinaphthalen-2-yl-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-dinaphthalen-2-yl-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione?
The canonical SMILES for (1S,3S)-1,3-dinaphthalen-2-yl-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione is O=c1c2ccccc2c(=O)n2n1[C@H](c1ccc3ccccc3c1)P(c1ccccc1)[C@H]2c1ccc2ccccc2c1.
What is the InChIKey of (1S,3S)-1,3-dinaphthalen-2-yl-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione?
The InChIKey is BHHVYEIAHBBRSK-ZPGRZCPFSA-N. The full InChI is InChI=1S/C36H25N2O2P/c39-33-31-16-8-9-17-32(31)34(40)38-36(29-21-19-25-11-5-7-13-27(25)23-29)41(30-14-2-1-3-15-30)35(37(33)38)28-20-18-24-10-4-6-12-26(24)22-28/h1-23,35-36H/t35-,36-/m0/s1.
What are the key properties of (1S,3S)-1,3-dinaphthalen-2-yl-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione?
(1S,3S)-1,3-dinaphthalen-2-yl-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione has a molecular weight of 548.58 g/mol, XLogP of 7.38, 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-dinaphthalen-2-yl-2-phenyl-1,3-dihydro-[1,2,4]diazaphospholo[1,2-b]phthalazine-5,10-dione is sourced from PubChem (CID 101129669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).