5,5-bis[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-2,2-diphenylhexane-3,3-diamine

C54H58N4O6 — CID 169102960

IUPAC5,5-bis[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-2,2-diphenylhexane-3,3-diamine
SMILESCC(CC(N)(N)C(C)(c1ccccc1)c1ccccc1)(c1ccc(Oc2ccc(N(CC3CO3)CC3CO3)cc2)cc1)c1ccc(Oc2ccc(N(CC3CO3)CC3CO3)cc2)cc1
InChIInChI=1S/C54H58N4O6/c1-52(37-54(55,56)53(2,40-9-5-3-6-10-40)41-11-7-4-8-12-41,38-13-21-44(22-14-38)63-46-25-17-42(18-26-46)57(29-48-33-59-48)30-49-34-60-49)39-15-23-45(24-16-39)64-47-27-19-43(20-28-47)58(31-50-35-61-50)32-51-36-62-51/h3-28,48-51H,29-37,55-56H2,1-2H3
InChIKeyZONPGHOIAYMCSO-UHFFFAOYSA-N
MW859.08 g/mol
LogP8.80
Rot. Bonds21

About 5,5-bis[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-2,2-diphenylhexane-3,3-diamine

5,5-bis[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-2,2-diphenylhexane-3,3-diamine (PubChem CID 169102960) has the molecular formula C54H58N4O6 and a molecular weight of 859.08 g/mol. Its IUPAC name is 5,5-bis[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-2,2-diphenylhexane-3,3-diamine.

Molecular Properties

Compound Name5,5-bis[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-2,2-diphenylhexane-3,3-diamine
PubChem CID169102960
Molecular FormulaC54H58N4O6
Molecular Weight859.08 g/mol
Exact Mass858.44
IUPAC Name5,5-bis[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-2,2-diphenylhexane-3,3-diamine
SMILESCC(CC(N)(N)C(C)(c1ccccc1)c1ccccc1)(c1ccc(Oc2ccc(N(CC3CO3)CC3CO3)cc2)cc1)c1ccc(Oc2ccc(N(CC3CO3)CC3CO3)cc2)cc1
InChIInChI=1S/C54H58N4O6/c1-52(37-54(55,56)53(2,40-9-5-3-6-10-40)41-11-7-4-8-12-41,38-13-21-44(22-14-38)63-46-25-17-42(18-26-46)57(29-48-33-59-48)30-49-34-60-49)39-15-23-45(24-16-39)64-47-27-19-43(20-28-47)58(31-50-35-61-50)32-51-36-62-51/h3-28,48-51H,29-37,55-56H2,1-2H3
InChIKeyZONPGHOIAYMCSO-UHFFFAOYSA-N
XLogP8.80
TPSA127.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.08
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-2,2-diphenylhexane-3,3-diamine?
The IUPAC name of 5,5-bis[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-2,2-diphenylhexane-3,3-diamine (CID 169102960) is 5,5-bis[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-2,2-diphenylhexane-3,3-diamine.
What is the SMILES notation for 5,5-bis[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-2,2-diphenylhexane-3,3-diamine?
The canonical SMILES for 5,5-bis[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-2,2-diphenylhexane-3,3-diamine is CC(CC(N)(N)C(C)(c1ccccc1)c1ccccc1)(c1ccc(Oc2ccc(N(CC3CO3)CC3CO3)cc2)cc1)c1ccc(Oc2ccc(N(CC3CO3)CC3CO3)cc2)cc1.
What is the InChIKey of 5,5-bis[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-2,2-diphenylhexane-3,3-diamine?
The InChIKey is ZONPGHOIAYMCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58N4O6/c1-52(37-54(55,56)53(2,40-9-5-3-6-10-40)41-11-7-4-8-12-41,38-13-21-44(22-14-38)63-46-25-17-42(18-26-46)57(29-48-33-59-48)30-49-34-60-49)39-15-23-45(24-16-39)64-47-27-19-43(20-28-47)58(31-50-35-61-50)32-51-36-62-51/h3-28,48-51H,29-37,55-56H2,1-2H3.
What are the key properties of 5,5-bis[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-2,2-diphenylhexane-3,3-diamine?
5,5-bis[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-2,2-diphenylhexane-3,3-diamine has a molecular weight of 859.08 g/mol, XLogP of 8.80, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-2,2-diphenylhexane-3,3-diamine is sourced from PubChem (CID 169102960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).