2-[4-[5,8,11,20-tetrakis[4-(2-aminoethoxy)phenyl]-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]phenoxy]ethanamine

C60H55N5O5 — CID 176747721

IUPAC2-[4-[5,8,11,20-tetrakis[4-(2-aminoethoxy)phenyl]-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]phenoxy]ethanamine
SMILESNCCOc1ccc(-c2cc3c(-c4ccc(OCCN)cc4)cc4c(-c5ccc(OCCN)cc5)cc5c(-c6ccc(OCCN)cc6)cc6c(-c7ccc(OCCN)cc7)cc2c2c6c5c4c32)cc1
InChIInChI=1S/C60H55N5O5/c61-21-26-66-41-11-1-36(2-12-41)46-31-52-48(38-5-15-43(16-6-38)68-28-23-63)33-54-50(40-9-19-45(20-10-40)70-30-25-65)35-55-49(39-7-17-44(18-8-39)69-29-24-64)34-53-47(37-3-13-42(14-4-37)67-27-22-62)32-51(46)56-57(52)59(54)60(55)58(53)56/h1-20,31-35H,21-30,61-65H2
InChIKeyXIQPSMXADVQGMG-UHFFFAOYSA-N
MW926.13 g/mol
LogP10.79
Rot. Bonds20

About 2-[4-[5,8,11,20-tetrakis[4-(2-aminoethoxy)phenyl]-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]phenoxy]ethanamine

2-[4-[5,8,11,20-tetrakis[4-(2-aminoethoxy)phenyl]-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]phenoxy]ethanamine (PubChem CID 176747721) has the molecular formula C60H55N5O5 and a molecular weight of 926.13 g/mol. Its IUPAC name is 2-[4-[5,8,11,20-tetrakis[4-(2-aminoethoxy)phenyl]-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]phenoxy]ethanamine.

Molecular Properties

Compound Name2-[4-[5,8,11,20-tetrakis[4-(2-aminoethoxy)phenyl]-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]phenoxy]ethanamine
PubChem CID176747721
Molecular FormulaC60H55N5O5
Molecular Weight926.13 g/mol
Exact Mass925.42
IUPAC Name2-[4-[5,8,11,20-tetrakis[4-(2-aminoethoxy)phenyl]-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]phenoxy]ethanamine
SMILESNCCOc1ccc(-c2cc3c(-c4ccc(OCCN)cc4)cc4c(-c5ccc(OCCN)cc5)cc5c(-c6ccc(OCCN)cc6)cc6c(-c7ccc(OCCN)cc7)cc2c2c6c5c4c32)cc1
InChIInChI=1S/C60H55N5O5/c61-21-26-66-41-11-1-36(2-12-41)46-31-52-48(38-5-15-43(16-6-38)68-28-23-63)33-54-50(40-9-19-45(20-10-40)70-30-25-65)35-55-49(39-7-17-44(18-8-39)69-29-24-64)34-53-47(37-3-13-42(14-4-37)67-27-22-62)32-51(46)56-57(52)59(54)60(55)58(53)56/h1-20,31-35H,21-30,61-65H2
InChIKeyXIQPSMXADVQGMG-UHFFFAOYSA-N
XLogP10.79
TPSA176.25 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.13
LogP ≤ 510.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[4-[5,8,11,20-tetrakis[4-(2-aminoethoxy)phenyl]-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]phenoxy]ethanamine with MolForge

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Related Compounds

2-[4-(2-aminoethoxy)phenoxy]ethanamine;dihydrochloride
CID 46786149
2-[4-(4-fluorophenyl)-3-methylphenoxy]ethanamine
CID 163407569
3-[4-(3-aminopropoxy)phenoxy]propan-1-amine
CID 3650737
3-[4-(2-fluorophenyl)phenoxy]propan-1-amine
CID 39348686
2-[7-(2-aminoethoxy)dibenzothiophen-3-yl]oxyethanamine
CID 11500436
2-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethanamine;hydrochloride
CID 163407566
2-[4-(1,2-thiazol-5-yl)phenoxy]ethanamine
CID 141050819
1-[4-(2-aminoethoxy)phenyl]-1-sulfanylurea
CID 57149872
2-[8-(2-aminoethoxy)-5,5-dioxodibenzothiophen-2-yl]oxyethanamine
CID 67164166
2-(6-chloronaphthalen-2-yl)oxyethanamine
CID 84687251
2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 71104188
2-[4-(2-methyl-1H-imidazol-5-yl)phenoxy]ethanamine
CID 12986051

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5,8,11,20-tetrakis[4-(2-aminoethoxy)phenyl]-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]phenoxy]ethanamine?
The IUPAC name of 2-[4-[5,8,11,20-tetrakis[4-(2-aminoethoxy)phenyl]-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]phenoxy]ethanamine (CID 176747721) is 2-[4-[5,8,11,20-tetrakis[4-(2-aminoethoxy)phenyl]-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]phenoxy]ethanamine.
What is the SMILES notation for 2-[4-[5,8,11,20-tetrakis[4-(2-aminoethoxy)phenyl]-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]phenoxy]ethanamine?
The canonical SMILES for 2-[4-[5,8,11,20-tetrakis[4-(2-aminoethoxy)phenyl]-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]phenoxy]ethanamine is NCCOc1ccc(-c2cc3c(-c4ccc(OCCN)cc4)cc4c(-c5ccc(OCCN)cc5)cc5c(-c6ccc(OCCN)cc6)cc6c(-c7ccc(OCCN)cc7)cc2c2c6c5c4c32)cc1.
What is the InChIKey of 2-[4-[5,8,11,20-tetrakis[4-(2-aminoethoxy)phenyl]-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]phenoxy]ethanamine?
The InChIKey is XIQPSMXADVQGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H55N5O5/c61-21-26-66-41-11-1-36(2-12-41)46-31-52-48(38-5-15-43(16-6-38)68-28-23-63)33-54-50(40-9-19-45(20-10-40)70-30-25-65)35-55-49(39-7-17-44(18-8-39)69-29-24-64)34-53-47(37-3-13-42(14-4-37)67-27-22-62)32-51(46)56-57(52)59(54)60(55)58(53)56/h1-20,31-35H,21-30,61-65H2.
What are the key properties of 2-[4-[5,8,11,20-tetrakis[4-(2-aminoethoxy)phenyl]-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]phenoxy]ethanamine?
2-[4-[5,8,11,20-tetrakis[4-(2-aminoethoxy)phenyl]-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]phenoxy]ethanamine has a molecular weight of 926.13 g/mol, XLogP of 10.79, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5,8,11,20-tetrakis[4-(2-aminoethoxy)phenyl]-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]phenoxy]ethanamine is sourced from PubChem (CID 176747721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).