2-[6-[9-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-2,7-ditert-butylfluoren-9-yl]hexyl-(2-hydroxyethyl)amino]ethanol

C47H82N4O2 — CID 134387222

IUPAC2-[6-[9-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-2,7-ditert-butylfluoren-9-yl]hexyl-(2-hydroxyethyl)amino]ethanol
SMILESCN(C)CCCN(CCCCCCC1(CCCCCCN(CCO)CCO)c2cc(C(C)(C)C)ccc2-c2ccc(C(C)(C)C)cc21)CCCN(C)C
InChIInChI=1S/C47H82N4O2/c1-45(2,3)39-21-23-41-42-24-22-40(46(4,5)6)38-44(42)47(43(41)37-39,26-16-12-14-18-30-51(33-35-52)34-36-53)25-15-11-13-17-29-50(31-19-27-48(7)8)32-20-28-49(9)10/h21-24,37-38,52-53H,11-20,25-36H2,1-10H3
InChIKeyZLUSGUKABXHPJU-UHFFFAOYSA-N
MW735.20 g/mol
LogP8.94
Rot. Bonds26

About 2-[6-[9-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-2,7-ditert-butylfluoren-9-yl]hexyl-(2-hydroxyethyl)amino]ethanol

2-[6-[9-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-2,7-ditert-butylfluoren-9-yl]hexyl-(2-hydroxyethyl)amino]ethanol (PubChem CID 134387222) has the molecular formula C47H82N4O2 and a molecular weight of 735.20 g/mol. Its IUPAC name is 2-[6-[9-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-2,7-ditert-butylfluoren-9-yl]hexyl-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[6-[9-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-2,7-ditert-butylfluoren-9-yl]hexyl-(2-hydroxyethyl)amino]ethanol
PubChem CID134387222
Molecular FormulaC47H82N4O2
Molecular Weight735.20 g/mol
Exact Mass734.64
IUPAC Name2-[6-[9-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-2,7-ditert-butylfluoren-9-yl]hexyl-(2-hydroxyethyl)amino]ethanol
SMILESCN(C)CCCN(CCCCCCC1(CCCCCCN(CCO)CCO)c2cc(C(C)(C)C)ccc2-c2ccc(C(C)(C)C)cc21)CCCN(C)C
InChIInChI=1S/C47H82N4O2/c1-45(2,3)39-21-23-41-42-24-22-40(46(4,5)6)38-44(42)47(43(41)37-39,26-16-12-14-18-30-51(33-35-52)34-36-53)25-15-11-13-17-29-50(31-19-27-48(7)8)32-20-28-49(9)10/h21-24,37-38,52-53H,11-20,25-36H2,1-10H3
InChIKeyZLUSGUKABXHPJU-UHFFFAOYSA-N
XLogP8.94
TPSA53.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.20
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[9-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-2,7-ditert-butylfluoren-9-yl]hexyl-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[6-[9-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-2,7-ditert-butylfluoren-9-yl]hexyl-(2-hydroxyethyl)amino]ethanol (CID 134387222) is 2-[6-[9-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-2,7-ditert-butylfluoren-9-yl]hexyl-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[6-[9-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-2,7-ditert-butylfluoren-9-yl]hexyl-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[6-[9-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-2,7-ditert-butylfluoren-9-yl]hexyl-(2-hydroxyethyl)amino]ethanol is CN(C)CCCN(CCCCCCC1(CCCCCCN(CCO)CCO)c2cc(C(C)(C)C)ccc2-c2ccc(C(C)(C)C)cc21)CCCN(C)C.
What is the InChIKey of 2-[6-[9-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-2,7-ditert-butylfluoren-9-yl]hexyl-(2-hydroxyethyl)amino]ethanol?
The InChIKey is ZLUSGUKABXHPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H82N4O2/c1-45(2,3)39-21-23-41-42-24-22-40(46(4,5)6)38-44(42)47(43(41)37-39,26-16-12-14-18-30-51(33-35-52)34-36-53)25-15-11-13-17-29-50(31-19-27-48(7)8)32-20-28-49(9)10/h21-24,37-38,52-53H,11-20,25-36H2,1-10H3.
What are the key properties of 2-[6-[9-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-2,7-ditert-butylfluoren-9-yl]hexyl-(2-hydroxyethyl)amino]ethanol?
2-[6-[9-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-2,7-ditert-butylfluoren-9-yl]hexyl-(2-hydroxyethyl)amino]ethanol has a molecular weight of 735.20 g/mol, XLogP of 8.94, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[9-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-2,7-ditert-butylfluoren-9-yl]hexyl-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 134387222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).