4-[4-[[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline

C49H45N2O8P — CID 59140808

IUPAC4-[4-[[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline
SMILESO=P1(C(c2ccc(Oc3ccc(N(CC4CO4)CC4CO4)cc3)cc2)c2ccc(Oc3ccc(N(CC4CO4)CC4CO4)cc3)cc2)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C49H45N2O8P/c52-60(48-8-4-2-6-46(48)45-5-1-3-7-47(45)59-60)49(33-9-17-37(18-10-33)57-39-21-13-35(14-22-39)50(25-41-29-53-41)26-42-30-54-42)34-11-19-38(20-12-34)58-40-23-15-36(16-24-40)51(27-43-31-55-43)28-44-32-56-44/h1-24,41-44,49H,25-32H2
InChIKeySPMORFLHAUNKRK-UHFFFAOYSA-N
MW820.88 g/mol
LogP9.23
Rot. Bonds17

About 4-[4-[[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline

4-[4-[[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline (PubChem CID 59140808) has the molecular formula C49H45N2O8P and a molecular weight of 820.88 g/mol. Its IUPAC name is 4-[4-[[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-[4-[[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline
PubChem CID59140808
Molecular FormulaC49H45N2O8P
Molecular Weight820.88 g/mol
Exact Mass820.29
IUPAC Name4-[4-[[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline
SMILESO=P1(C(c2ccc(Oc3ccc(N(CC4CO4)CC4CO4)cc3)cc2)c2ccc(Oc3ccc(N(CC4CO4)CC4CO4)cc3)cc2)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C49H45N2O8P/c52-60(48-8-4-2-6-46(48)45-5-1-3-7-47(45)59-60)49(33-9-17-37(18-10-33)57-39-21-13-35(14-22-39)50(25-41-29-53-41)26-42-30-54-42)34-11-19-38(20-12-34)58-40-23-15-36(16-24-40)51(27-43-31-55-43)28-44-32-56-44/h1-24,41-44,49H,25-32H2
InChIKeySPMORFLHAUNKRK-UHFFFAOYSA-N
XLogP9.23
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.88
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-[[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline?
The IUPAC name of 4-[4-[[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline (CID 59140808) is 4-[4-[[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 4-[4-[[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 4-[4-[[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline is O=P1(C(c2ccc(Oc3ccc(N(CC4CO4)CC4CO4)cc3)cc2)c2ccc(Oc3ccc(N(CC4CO4)CC4CO4)cc3)cc2)Oc2ccccc2-c2ccccc21.
What is the InChIKey of 4-[4-[[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline?
The InChIKey is SPMORFLHAUNKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45N2O8P/c52-60(48-8-4-2-6-46(48)45-5-1-3-7-47(45)59-60)49(33-9-17-37(18-10-33)57-39-21-13-35(14-22-39)50(25-41-29-53-41)26-42-30-54-42)34-11-19-38(20-12-34)58-40-23-15-36(16-24-40)51(27-43-31-55-43)28-44-32-56-44/h1-24,41-44,49H,25-32H2.
What are the key properties of 4-[4-[[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline?
4-[4-[[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline has a molecular weight of 820.88 g/mol, XLogP of 9.23, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 59140808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).