3-N,6-N-bis[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]-3-N,6-N,2,7-tetramethyl-9,9-dioctylfluorene-3,6-diamine

C93H90Al2N6O6 — CID 140587357

IUPAC3-N,6-N-bis[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]-3-N,6-N,2,7-tetramethyl-9,9-dioctylfluorene-3,6-diamine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)c(N(C)c3ccc(-c4ccc(O[Al](Oc5cccc6cccnc56)Oc5cccc6cccnc56)cc4)cc3)cc2-c2cc(N(C)c3ccc(-c4ccc(O[Al](Oc5cccc6cccnc56)Oc5cccc6cccnc56)cc4)cc3)c(C)cc21
InChIInChI=1S/C57H68N2O2.4C9H7NO.2Al/c1-7-9-11-13-15-17-35-57(36-18-16-14-12-10-8-2)53-37-41(3)55(58(5)47-27-19-43(20-28-47)45-23-31-49(60)32-24-45)39-51(53)52-40-56(42(4)38-54(52)57)59(6)48-29-21-44(22-30-48)46-25-33-50(61)34-26-46;4*11-8-5-1-3-7-4-2-6-10-9(7)8;;/h19-34,37-40,60-61H,7-18,35-36H2,1-6H3;4*1-6,11H;;/q;;;;;2*+3/p-6
InChIKeyBRXQAIZCPXSEKK-UHFFFAOYSA-H
MW1441.74 g/mol
LogP24.18
Rot. Bonds32

About 3-N,6-N-bis[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]-3-N,6-N,2,7-tetramethyl-9,9-dioctylfluorene-3,6-diamine

3-N,6-N-bis[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]-3-N,6-N,2,7-tetramethyl-9,9-dioctylfluorene-3,6-diamine (PubChem CID 140587357) has the molecular formula C93H90Al2N6O6 and a molecular weight of 1441.74 g/mol. Its IUPAC name is 3-N,6-N-bis[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]-3-N,6-N,2,7-tetramethyl-9,9-dioctylfluorene-3,6-diamine.

Molecular Properties

Compound Name3-N,6-N-bis[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]-3-N,6-N,2,7-tetramethyl-9,9-dioctylfluorene-3,6-diamine
PubChem CID140587357
Molecular FormulaC93H90Al2N6O6
Molecular Weight1441.74 g/mol
Exact Mass1440.66
IUPAC Name3-N,6-N-bis[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]-3-N,6-N,2,7-tetramethyl-9,9-dioctylfluorene-3,6-diamine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)c(N(C)c3ccc(-c4ccc(O[Al](Oc5cccc6cccnc56)Oc5cccc6cccnc56)cc4)cc3)cc2-c2cc(N(C)c3ccc(-c4ccc(O[Al](Oc5cccc6cccnc56)Oc5cccc6cccnc56)cc4)cc3)c(C)cc21
InChIInChI=1S/C57H68N2O2.4C9H7NO.2Al/c1-7-9-11-13-15-17-35-57(36-18-16-14-12-10-8-2)53-37-41(3)55(58(5)47-27-19-43(20-28-47)45-23-31-49(60)32-24-45)39-51(53)52-40-56(42(4)38-54(52)57)59(6)48-29-21-44(22-30-48)46-25-33-50(61)34-26-46;4*11-8-5-1-3-7-4-2-6-10-9(7)8;;/h19-34,37-40,60-61H,7-18,35-36H2,1-6H3;4*1-6,11H;;/q;;;;;2*+3/p-6
InChIKeyBRXQAIZCPXSEKK-UHFFFAOYSA-H
XLogP24.18
TPSA113.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001441.74
LogP ≤ 524.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-N,6-N-bis[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]-3-N,6-N,2,7-tetramethyl-9,9-dioctylfluorene-3,6-diamine with MolForge

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Related Compounds

Tetrakis(quinolin-8-olate);zirconium(4+)
CID 139195714
CID 157251634
CID 157251634
(2E)-2-[(12Z)-2-[3,5-bis(trifluoromethyl)phenyl]-12-[cyano(isocyano)methylidene]-8-(3,5-dimethylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;tri(quinolin-8-yloxy)alumane
CID 160838698
5,7-Bis(4-methylphenyl)quinolin-8-ol;5,7-bis[4-(trifluoromethyl)phenyl]quinolin-8-ol;bis(5,7-dinaphthalen-1-ylquinolin-8-ol);bis(dioxotungsten)
CID 161054806
[4-ethenyl-3,5-bis(trifluoromethyl)phenyl]-(4-ethenyl-3,5-dimethylphenyl)-bis[4-ethenyl-3-methyl-5-(trifluoromethyl)phenyl]boranuide;9-[4-(4-ethenylphenoxy)phenyl]-N,9-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-2-amine;(4-methylphenyl)-(4-propan-2-ylphenyl)iodanium;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;tri(quinolin-8-yloxy)alumane
CID 161335915
Tricopper;hexakis(5,7-dimethylquinolin-8-olate)
CID 139040557
Methoxyoxobis(quinolin-8-olato-kappa^2^N,O)vanadium(V)
CID 139071859
Tetrakis(quinolin-8-olato-kappa^2^N,O)hafnium(IV) toluene disolvate
CID 139077805
Tetrakis(8-quinolinolato-kappa^2^N,O)hafnium(IV) dimethylformamide solvate monohydrate
CID 139078843
Tetrakis(5,7-dimethylquinolin-8-olato-kappa^2^N,O)hafnium(IV) dimethylformamide disolvate
CID 139082165
cyclo-Tetrakis{mu-N'-[(8-oxidoquinolin-7-yl)methylidene]isonicotinohydrazidato}tetrazinc tetrahydrate
CID 139083911
[Nitrilotris(3,5-di-tert-butyl-2-cresolato)](8-oxyquinolinato)titanium(IV) acetonitrile hemibenzene solvate
CID 139126214

Frequently Asked Questions

What is the IUPAC name of 3-N,6-N-bis[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]-3-N,6-N,2,7-tetramethyl-9,9-dioctylfluorene-3,6-diamine?
The IUPAC name of 3-N,6-N-bis[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]-3-N,6-N,2,7-tetramethyl-9,9-dioctylfluorene-3,6-diamine (CID 140587357) is 3-N,6-N-bis[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]-3-N,6-N,2,7-tetramethyl-9,9-dioctylfluorene-3,6-diamine.
What is the SMILES notation for 3-N,6-N-bis[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]-3-N,6-N,2,7-tetramethyl-9,9-dioctylfluorene-3,6-diamine?
The canonical SMILES for 3-N,6-N-bis[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]-3-N,6-N,2,7-tetramethyl-9,9-dioctylfluorene-3,6-diamine is CCCCCCCCC1(CCCCCCCC)c2cc(C)c(N(C)c3ccc(-c4ccc(O[Al](Oc5cccc6cccnc56)Oc5cccc6cccnc56)cc4)cc3)cc2-c2cc(N(C)c3ccc(-c4ccc(O[Al](Oc5cccc6cccnc56)Oc5cccc6cccnc56)cc4)cc3)c(C)cc21.
What is the InChIKey of 3-N,6-N-bis[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]-3-N,6-N,2,7-tetramethyl-9,9-dioctylfluorene-3,6-diamine?
The InChIKey is BRXQAIZCPXSEKK-UHFFFAOYSA-H. The full InChI is InChI=1S/C57H68N2O2.4C9H7NO.2Al/c1-7-9-11-13-15-17-35-57(36-18-16-14-12-10-8-2)53-37-41(3)55(58(5)47-27-19-43(20-28-47)45-23-31-49(60)32-24-45)39-51(53)52-40-56(42(4)38-54(52)57)59(6)48-29-21-44(22-30-48)46-25-33-50(61)34-26-46;4*11-8-5-1-3-7-4-2-6-10-9(7)8;;/h19-34,37-40,60-61H,7-18,35-36H2,1-6H3;4*1-6,11H;;/q;;;;;2*+3/p-6.
What are the key properties of 3-N,6-N-bis[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]-3-N,6-N,2,7-tetramethyl-9,9-dioctylfluorene-3,6-diamine?
3-N,6-N-bis[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]-3-N,6-N,2,7-tetramethyl-9,9-dioctylfluorene-3,6-diamine has a molecular weight of 1441.74 g/mol, XLogP of 24.18, 32 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,6-N-bis[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]-3-N,6-N,2,7-tetramethyl-9,9-dioctylfluorene-3,6-diamine is sourced from PubChem (CID 140587357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).