azane;phthalic acid;bis(triphenylphosphane)

C44H42N2O4P2 — CID 175988092

IUPACazane;phthalic acid;bis(triphenylphosphane)
SMILESN.N.O=C(O)c1ccccc1C(=O)O.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C8H6O4.2H3N/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-7(10)5-3-1-2-4-6(5)8(11)12;;/h2*1-15H;1-4H,(H,9,10)(H,11,12);2*1H3
InChIKeyTWTDTJILXZMSSJ-UHFFFAOYSA-N
MW724.78 g/mol
LogP8.30
Rot. Bonds8

About azane;phthalic acid;bis(triphenylphosphane)

azane;phthalic acid;bis(triphenylphosphane) (PubChem CID 175988092) has the molecular formula C44H42N2O4P2 and a molecular weight of 724.78 g/mol. Its IUPAC name is azane;phthalic acid;bis(triphenylphosphane).

Molecular Properties

Compound Nameazane;phthalic acid;bis(triphenylphosphane)
PubChem CID175988092
Molecular FormulaC44H42N2O4P2
Molecular Weight724.78 g/mol
Exact Mass724.26
IUPAC Nameazane;phthalic acid;bis(triphenylphosphane)
SMILESN.N.O=C(O)c1ccccc1C(=O)O.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C8H6O4.2H3N/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-7(10)5-3-1-2-4-6(5)8(11)12;;/h2*1-15H;1-4H,(H,9,10)(H,11,12);2*1H3
InChIKeyTWTDTJILXZMSSJ-UHFFFAOYSA-N
XLogP8.30
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.78
LogP ≤ 58.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 66717184
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phthalic acid;hydrobromide
CID 71236392
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CID 10190846
carbonyl dichloride;bis(triphenylphosphane)
CID 87775041
bis(oxygen(2-));phthalic acid;titanium(4+)
CID 161084506
barium(2+);hydride;phthalic acid
CID 173000011
formaldehyde;phthalic acid
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Frequently Asked Questions

What is the IUPAC name of azane;phthalic acid;bis(triphenylphosphane)?
The IUPAC name of azane;phthalic acid;bis(triphenylphosphane) (CID 175988092) is azane;phthalic acid;bis(triphenylphosphane).
What is the SMILES notation for azane;phthalic acid;bis(triphenylphosphane)?
The canonical SMILES for azane;phthalic acid;bis(triphenylphosphane) is N.N.O=C(O)c1ccccc1C(=O)O.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of azane;phthalic acid;bis(triphenylphosphane)?
The InChIKey is TWTDTJILXZMSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15P.C8H6O4.2H3N/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-7(10)5-3-1-2-4-6(5)8(11)12;;/h2*1-15H;1-4H,(H,9,10)(H,11,12);2*1H3.
What are the key properties of azane;phthalic acid;bis(triphenylphosphane)?
azane;phthalic acid;bis(triphenylphosphane) has a molecular weight of 724.78 g/mol, XLogP of 8.30, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;phthalic acid;bis(triphenylphosphane) is sourced from PubChem (CID 175988092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).