3-[7-tert-butyl-2-(7-tert-butyl-9-methyl-9-octylfluoren-2-yl)-9-[3-(dimethylamino)propyl]-4a,9a-dihydrofluoren-9-yl]-N,N-dimethylpropan-1-amine

C53H76N2 — CID 167054258

IUPAC3-[7-tert-butyl-2-(7-tert-butyl-9-methyl-9-octylfluoren-2-yl)-9-[3-(dimethylamino)propyl]-4a,9a-dihydrofluoren-9-yl]-N,N-dimethylpropan-1-amine
SMILESCCCCCCCCC1(C)c2cc(C3=CC4C(C=C3)c3ccc(C(C)(C)C)cc3C4(CCCN(C)C)CCCN(C)C)ccc2-c2ccc(C(C)(C)C)cc21
InChIInChI=1S/C53H76N2/c1-13-14-15-16-17-18-29-52(8)46-34-38(21-25-42(46)43-27-23-40(36-47(43)52)50(2,3)4)39-22-26-44-45-28-24-41(51(5,6)7)37-49(45)53(48(44)35-39,30-19-32-54(9)10)31-20-33-55(11)12/h21-28,34-37,44,48H,13-20,29-33H2,1-12H3
InChIKeyAKGXQJLIMFOCSJ-UHFFFAOYSA-N
MW741.20 g/mol
LogP13.61
Rot. Bonds16

About 3-[7-tert-butyl-2-(7-tert-butyl-9-methyl-9-octylfluoren-2-yl)-9-[3-(dimethylamino)propyl]-4a,9a-dihydrofluoren-9-yl]-N,N-dimethylpropan-1-amine

3-[7-tert-butyl-2-(7-tert-butyl-9-methyl-9-octylfluoren-2-yl)-9-[3-(dimethylamino)propyl]-4a,9a-dihydrofluoren-9-yl]-N,N-dimethylpropan-1-amine (PubChem CID 167054258) has the molecular formula C53H76N2 and a molecular weight of 741.20 g/mol. Its IUPAC name is 3-[7-tert-butyl-2-(7-tert-butyl-9-methyl-9-octylfluoren-2-yl)-9-[3-(dimethylamino)propyl]-4a,9a-dihydrofluoren-9-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[7-tert-butyl-2-(7-tert-butyl-9-methyl-9-octylfluoren-2-yl)-9-[3-(dimethylamino)propyl]-4a,9a-dihydrofluoren-9-yl]-N,N-dimethylpropan-1-amine
PubChem CID167054258
Molecular FormulaC53H76N2
Molecular Weight741.20 g/mol
Exact Mass740.60
IUPAC Name3-[7-tert-butyl-2-(7-tert-butyl-9-methyl-9-octylfluoren-2-yl)-9-[3-(dimethylamino)propyl]-4a,9a-dihydrofluoren-9-yl]-N,N-dimethylpropan-1-amine
SMILESCCCCCCCCC1(C)c2cc(C3=CC4C(C=C3)c3ccc(C(C)(C)C)cc3C4(CCCN(C)C)CCCN(C)C)ccc2-c2ccc(C(C)(C)C)cc21
InChIInChI=1S/C53H76N2/c1-13-14-15-16-17-18-29-52(8)46-34-38(21-25-42(46)43-27-23-40(36-47(43)52)50(2,3)4)39-22-26-44-45-28-24-41(51(5,6)7)37-49(45)53(48(44)35-39,30-19-32-54(9)10)31-20-33-55(11)12/h21-28,34-37,44,48H,13-20,29-33H2,1-12H3
InChIKeyAKGXQJLIMFOCSJ-UHFFFAOYSA-N
XLogP13.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.20
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,7-dibromo-9,9-dioctyl-4a,9a-dihydrofluorene
CID 172546280
4-[4-[7-[4-(4-hydroxyphenyl)phenyl]-9-methyl-9-octylfluoren-2-yl]phenyl]phenol
CID 123523124
2-[9,9-bis(2-ethylhexyl)-7-(2-methylhexan-2-yl)-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-(3-methylhexan-3-yl)acridine
CID 89044789
4-(2,7-ditert-butyl-9-methylfluoren-9-yl)butan-1-amine
CID 166931195
4-[9-methyl-7-[4-(N-phenylanilino)phenyl]-9-undecylfluoren-2-yl]-N,N-diphenylaniline
CID 134594820
9-hexyl-2,7,9-trimethylfluorene
CID 123978298
2-[9,9-bis(2-ethylhexyl)-7-methyl-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-methylacridine
CID 59431151
2-(4-bromophenyl)-9-methyl-9-octylfluorene
CID 134581594
2-[7-(9,9'-spirobi[fluorene]-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl]-9,9'-spirobi[fluorene]
CID 123276399
2-[6-[9-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-2,7-ditert-butylfluoren-9-yl]hexyl-(2-hydroxyethyl)amino]ethanol
CID 134387222
N-(9,9-dioctyl-4b,8a-dihydrofluoren-2-yl)-N-(4-iodophenyl)-9,9-dioctylfluoren-2-amine
CID 89206978
N'-[5-[9-[5-[bis[3-(dimethylamino)propyl]amino]pentyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]pentyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
CID 121289267

Frequently Asked Questions

What is the IUPAC name of 3-[7-tert-butyl-2-(7-tert-butyl-9-methyl-9-octylfluoren-2-yl)-9-[3-(dimethylamino)propyl]-4a,9a-dihydrofluoren-9-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[7-tert-butyl-2-(7-tert-butyl-9-methyl-9-octylfluoren-2-yl)-9-[3-(dimethylamino)propyl]-4a,9a-dihydrofluoren-9-yl]-N,N-dimethylpropan-1-amine (CID 167054258) is 3-[7-tert-butyl-2-(7-tert-butyl-9-methyl-9-octylfluoren-2-yl)-9-[3-(dimethylamino)propyl]-4a,9a-dihydrofluoren-9-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[7-tert-butyl-2-(7-tert-butyl-9-methyl-9-octylfluoren-2-yl)-9-[3-(dimethylamino)propyl]-4a,9a-dihydrofluoren-9-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[7-tert-butyl-2-(7-tert-butyl-9-methyl-9-octylfluoren-2-yl)-9-[3-(dimethylamino)propyl]-4a,9a-dihydrofluoren-9-yl]-N,N-dimethylpropan-1-amine is CCCCCCCCC1(C)c2cc(C3=CC4C(C=C3)c3ccc(C(C)(C)C)cc3C4(CCCN(C)C)CCCN(C)C)ccc2-c2ccc(C(C)(C)C)cc21.
What is the InChIKey of 3-[7-tert-butyl-2-(7-tert-butyl-9-methyl-9-octylfluoren-2-yl)-9-[3-(dimethylamino)propyl]-4a,9a-dihydrofluoren-9-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is AKGXQJLIMFOCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H76N2/c1-13-14-15-16-17-18-29-52(8)46-34-38(21-25-42(46)43-27-23-40(36-47(43)52)50(2,3)4)39-22-26-44-45-28-24-41(51(5,6)7)37-49(45)53(48(44)35-39,30-19-32-54(9)10)31-20-33-55(11)12/h21-28,34-37,44,48H,13-20,29-33H2,1-12H3.
What are the key properties of 3-[7-tert-butyl-2-(7-tert-butyl-9-methyl-9-octylfluoren-2-yl)-9-[3-(dimethylamino)propyl]-4a,9a-dihydrofluoren-9-yl]-N,N-dimethylpropan-1-amine?
3-[7-tert-butyl-2-(7-tert-butyl-9-methyl-9-octylfluoren-2-yl)-9-[3-(dimethylamino)propyl]-4a,9a-dihydrofluoren-9-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 741.20 g/mol, XLogP of 13.61, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-tert-butyl-2-(7-tert-butyl-9-methyl-9-octylfluoren-2-yl)-9-[3-(dimethylamino)propyl]-4a,9a-dihydrofluoren-9-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 167054258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).