N'-[2-[4-[2,7-ditert-butyl-9-[4-[2-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine

C56H86N6O2 — CID 134387223

IUPACN'-[2-[4-[2,7-ditert-butyl-9-[4-[2-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
SMILESCN(C)CCCN(CCCN(C)C)CCOc1ccc(C2(c3ccc(OCCN(CCCN(C)C)CCN(C)C)cc3)c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)cc1
InChIInChI=1S/C56H86N6O2/c1-54(2,3)46-22-28-50-51-29-23-47(55(4,5)6)43-53(51)56(52(50)42-46,45-20-26-49(27-21-45)64-41-39-62(37-36-60(13)14)35-17-32-59(11)12)44-18-24-48(25-19-44)63-40-38-61(33-15-30-57(7)8)34-16-31-58(9)10/h18-29,42-43H,15-17,30-41H2,1-14H3
InChIKeyIUUOVYMHJHHFAY-UHFFFAOYSA-N
MW875.34 g/mol
LogP9.42
Rot. Bonds25

About N'-[2-[4-[2,7-ditert-butyl-9-[4-[2-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine

N'-[2-[4-[2,7-ditert-butyl-9-[4-[2-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine (PubChem CID 134387223) has the molecular formula C56H86N6O2 and a molecular weight of 875.34 g/mol. Its IUPAC name is N'-[2-[4-[2,7-ditert-butyl-9-[4-[2-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-[4-[2,7-ditert-butyl-9-[4-[2-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
PubChem CID134387223
Molecular FormulaC56H86N6O2
Molecular Weight875.34 g/mol
Exact Mass874.68
IUPAC NameN'-[2-[4-[2,7-ditert-butyl-9-[4-[2-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
SMILESCN(C)CCCN(CCCN(C)C)CCOc1ccc(C2(c3ccc(OCCN(CCCN(C)C)CCN(C)C)cc3)c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)cc1
InChIInChI=1S/C56H86N6O2/c1-54(2,3)46-22-28-50-51-29-23-47(55(4,5)6)43-53(51)56(52(50)42-46,45-20-26-49(27-21-45)64-41-39-62(37-36-60(13)14)35-17-32-59(11)12)44-18-24-48(25-19-44)63-40-38-61(33-15-30-57(7)8)34-16-31-58(9)10/h18-29,42-43H,15-17,30-41H2,1-14H3
InChIKeyIUUOVYMHJHHFAY-UHFFFAOYSA-N
XLogP9.42
TPSA37.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.34
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N'-[2-[4-[2,7-ditert-butyl-9-[4-[2-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine with MolForge

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Related Compounds

2-(4-tert-butylphenoxy)-N,N-dimethylethanamine
CID 5261951
2-[6-[9-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-2,7-ditert-butylfluoren-9-yl]hexyl-(2-hydroxyethyl)amino]ethanol
CID 134387222
3-(4-tert-butylphenoxy)-N,N-bis(2-methoxyethyl)propan-1-amine
CID 5262127
2-N,7-N-bis(4-butoxyphenyl)-2-N,7-N,9,9-tetrakis(4-methylphenyl)fluorene-2,7-diamine
CID 161284315
N,N-dimethyl-2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propoxy]ethanamine
CID 177328633
3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine
CID 2994010
N,N-dimethyl-4-[4-(2-methylbutan-2-yl)phenoxy]butan-1-amine
CID 2182203
2-[4-[9-[4-(2-hydroxyethoxy)phenyl]-2,7-dimethylfluoren-9-yl]phenoxy]ethanol
CID 171457364
4-(4-tert-butylphenoxy)-N,N-diethylbutan-1-amine
CID 2058010
2-[[7-[2-(dimethylamino)ethoxy]-9H-fluoren-2-yl]oxy]-N,N-dimethylethanamine
CID 11393658
9-(4-tert-butylphenyl)-N-[4-[4-(N-[9-(4-tert-butylphenyl)-9-(4-prop-2-enoxyphenyl)fluoren-2-yl]-3,4-difluoroanilino)phenyl]phenyl]-N-(3,4-difluorophenyl)-9-(4-prop-2-enoxyphenyl)fluoren-2-amine
CID 167020012
9-(4-tert-butylphenyl)-2,7-dimethyl-9-(4-methylphenyl)fluorene
CID 58371098

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-[2,7-ditert-butyl-9-[4-[2-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[2-[4-[2,7-ditert-butyl-9-[4-[2-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine (CID 134387223) is N'-[2-[4-[2,7-ditert-butyl-9-[4-[2-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[2-[4-[2,7-ditert-butyl-9-[4-[2-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[2-[4-[2,7-ditert-butyl-9-[4-[2-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine is CN(C)CCCN(CCCN(C)C)CCOc1ccc(C2(c3ccc(OCCN(CCCN(C)C)CCN(C)C)cc3)c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)cc1.
What is the InChIKey of N'-[2-[4-[2,7-ditert-butyl-9-[4-[2-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?
The InChIKey is IUUOVYMHJHHFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H86N6O2/c1-54(2,3)46-22-28-50-51-29-23-47(55(4,5)6)43-53(51)56(52(50)42-46,45-20-26-49(27-21-45)64-41-39-62(37-36-60(13)14)35-17-32-59(11)12)44-18-24-48(25-19-44)63-40-38-61(33-15-30-57(7)8)34-16-31-58(9)10/h18-29,42-43H,15-17,30-41H2,1-14H3.
What are the key properties of N'-[2-[4-[2,7-ditert-butyl-9-[4-[2-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?
N'-[2-[4-[2,7-ditert-butyl-9-[4-[2-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine has a molecular weight of 875.34 g/mol, XLogP of 9.42, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-[2,7-ditert-butyl-9-[4-[2-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 134387223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).