tris[4-[2-[4-(prop-2-enoylamino)phenyl]propan-2-yl]phenyl] phosphate

C54H54N3O7P — CID 91029809

IUPACtris[4-[2-[4-(prop-2-enoylamino)phenyl]propan-2-yl]phenyl] phosphate
SMILESC=CC(=O)Nc1ccc(C(C)(C)c2ccc(OP(=O)(Oc3ccc(C(C)(C)c4ccc(NC(=O)C=C)cc4)cc3)Oc3ccc(C(C)(C)c4ccc(NC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H54N3O7P/c1-10-49(58)55-43-25-13-37(14-26-43)52(4,5)40-19-31-46(32-20-40)62-65(61,63-47-33-21-41(22-34-47)53(6,7)38-15-27-44(28-16-38)56-50(59)11-2)64-48-35-23-42(24-36-48)54(8,9)39-17-29-45(30-18-39)57-51(60)12-3/h10-36H,1-3H2,4-9H3,(H,55,58)(H,56,59)(H,57,60)
InChIKeyCLISUEZIFVAPFH-UHFFFAOYSA-N
MW888.01 g/mol
LogP12.68
Rot. Bonds18

About tris[4-[2-[4-(prop-2-enoylamino)phenyl]propan-2-yl]phenyl] phosphate

tris[4-[2-[4-(prop-2-enoylamino)phenyl]propan-2-yl]phenyl] phosphate (PubChem CID 91029809) has the molecular formula C54H54N3O7P and a molecular weight of 888.01 g/mol. Its IUPAC name is tris[4-[2-[4-(prop-2-enoylamino)phenyl]propan-2-yl]phenyl] phosphate.

Molecular Properties

Compound Nametris[4-[2-[4-(prop-2-enoylamino)phenyl]propan-2-yl]phenyl] phosphate
PubChem CID91029809
Molecular FormulaC54H54N3O7P
Molecular Weight888.01 g/mol
Exact Mass887.37
IUPAC Nametris[4-[2-[4-(prop-2-enoylamino)phenyl]propan-2-yl]phenyl] phosphate
SMILESC=CC(=O)Nc1ccc(C(C)(C)c2ccc(OP(=O)(Oc3ccc(C(C)(C)c4ccc(NC(=O)C=C)cc4)cc3)Oc3ccc(C(C)(C)c4ccc(NC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H54N3O7P/c1-10-49(58)55-43-25-13-37(14-26-43)52(4,5)40-19-31-46(32-20-40)62-65(61,63-47-33-21-41(22-34-47)53(6,7)38-15-27-44(28-16-38)56-50(59)11-2)64-48-35-23-42(24-36-48)54(8,9)39-17-29-45(30-18-39)57-51(60)12-3/h10-36H,1-3H2,4-9H3,(H,55,58)(H,56,59)(H,57,60)
InChIKeyCLISUEZIFVAPFH-UHFFFAOYSA-N
XLogP12.68
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.01
LogP ≤ 512.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris[4-[2-[4-(prop-2-enoylamino)phenyl]propan-2-yl]phenyl] phosphate?
The IUPAC name of tris[4-[2-[4-(prop-2-enoylamino)phenyl]propan-2-yl]phenyl] phosphate (CID 91029809) is tris[4-[2-[4-(prop-2-enoylamino)phenyl]propan-2-yl]phenyl] phosphate.
What is the SMILES notation for tris[4-[2-[4-(prop-2-enoylamino)phenyl]propan-2-yl]phenyl] phosphate?
The canonical SMILES for tris[4-[2-[4-(prop-2-enoylamino)phenyl]propan-2-yl]phenyl] phosphate is C=CC(=O)Nc1ccc(C(C)(C)c2ccc(OP(=O)(Oc3ccc(C(C)(C)c4ccc(NC(=O)C=C)cc4)cc3)Oc3ccc(C(C)(C)c4ccc(NC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of tris[4-[2-[4-(prop-2-enoylamino)phenyl]propan-2-yl]phenyl] phosphate?
The InChIKey is CLISUEZIFVAPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54N3O7P/c1-10-49(58)55-43-25-13-37(14-26-43)52(4,5)40-19-31-46(32-20-40)62-65(61,63-47-33-21-41(22-34-47)53(6,7)38-15-27-44(28-16-38)56-50(59)11-2)64-48-35-23-42(24-36-48)54(8,9)39-17-29-45(30-18-39)57-51(60)12-3/h10-36H,1-3H2,4-9H3,(H,55,58)(H,56,59)(H,57,60).
What are the key properties of tris[4-[2-[4-(prop-2-enoylamino)phenyl]propan-2-yl]phenyl] phosphate?
tris[4-[2-[4-(prop-2-enoylamino)phenyl]propan-2-yl]phenyl] phosphate has a molecular weight of 888.01 g/mol, XLogP of 12.68, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-[2-[4-(prop-2-enoylamino)phenyl]propan-2-yl]phenyl] phosphate is sourced from PubChem (CID 91029809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).