1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;tri(quinolin-8-yloxy)alumane

C127H84AlF2N5O3 — CID 157106085

IUPAC1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;tri(quinolin-8-yloxy)alumane
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)ccc4ccc1c2c43.c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c3ccccc23)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C64H42F2N2.C36H24.3C9H7NO.Al/c65-57-41-49(43-19-7-1-8-20-43)39-55(45-23-11-3-12-24-45)63(57)67(51-27-15-5-16-28-51)59-37-33-47-32-36-54-60(38-34-48-31-35-53(59)61(47)62(48)54)68(52-29-17-6-18-30-52)64-56(46-25-13-4-14-26-46)40-50(42-58(64)66)44-21-9-2-10-22-44;1-3-13-25(14-4-1)27-23-24-34(29-18-8-7-17-28(27)29)36-32-21-11-9-19-30(32)35(26-15-5-2-6-16-26)31-20-10-12-22-33(31)36;3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-42H;1-24H;3*1-6,11H;/q;;;;;+3/p-3
InChIKeyAGHVPKVAMZEZQN-UHFFFAOYSA-K
MW1793.08 g/mol
LogP34.47
Rot. Bonds19

About 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;tri(quinolin-8-yloxy)alumane

1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;tri(quinolin-8-yloxy)alumane (PubChem CID 157106085) has the molecular formula C127H84AlF2N5O3 and a molecular weight of 1793.08 g/mol. Its IUPAC name is 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;tri(quinolin-8-yloxy)alumane.

Molecular Properties

Compound Name1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;tri(quinolin-8-yloxy)alumane
PubChem CID157106085
Molecular FormulaC127H84AlF2N5O3
Molecular Weight1793.08 g/mol
Exact Mass1791.64
IUPAC Name1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;tri(quinolin-8-yloxy)alumane
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)ccc4ccc1c2c43.c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c3ccccc23)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C64H42F2N2.C36H24.3C9H7NO.Al/c65-57-41-49(43-19-7-1-8-20-43)39-55(45-23-11-3-12-24-45)63(57)67(51-27-15-5-16-28-51)59-37-33-47-32-36-54-60(38-34-48-31-35-53(59)61(47)62(48)54)68(52-29-17-6-18-30-52)64-56(46-25-13-4-14-26-46)40-50(42-58(64)66)44-21-9-2-10-22-44;1-3-13-25(14-4-1)27-23-24-34(29-18-8-7-17-28(27)29)36-32-21-11-9-19-30(32)35(26-15-5-2-6-16-26)31-20-10-12-22-33(31)36;3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-42H;1-24H;3*1-6,11H;/q;;;;;+3/p-3
InChIKeyAGHVPKVAMZEZQN-UHFFFAOYSA-K
XLogP34.47
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001793.08
LogP ≤ 534.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

tri(quinolin-8-yloxy)(111In)indigane
CID 16682728
2,2'-(perfluoro-[1,1'-biphenyl]-2,2'-diyl)bis(2-([1,1'-biphenyl]-2-yl)-2H-2l4,3l4-[1,3,2]oxazaborolo[5,4,3-ij]quinoline)
CID 139173409
2,3,7,8-Tetrafluoro-5,10-bis(8-oxyquinolinato)-5,10-dihydroboranthrene
CID 168338855
Tetrakis(quinolin-8-olate);zirconium(4+)
CID 139195714
Aluminum tris(4-methyl-5-(trifluoromethyl)quinolin-8-olate)
CID 23079065
Bis[[2,4-dimethyl-6-(trifluoromethyl)quinolin-8-yl]oxy]-(2,6-diphenylphenoxy)alumane
CID 57806323
(2,6-Diphenylphenoxy)-bis[[2-methyl-6-(trifluoromethyl)quinolin-8-yl]oxy]alumane
CID 57806335
12-[4-[4-(Trifluoromethyl)phenyl]phenoxy]-11,13-dioxa-4,21-diaza-12-aluminapentacyclo[12.6.2.23,6.05,10.018,22]tetracosa-1(21),3,5,7,9,14,16,18(22),19,23-decaene
CID 57831693
[6-[3,5-Bis(trifluoromethyl)phenyl]naphthalen-2-yl]oxy-bis[(2-methylquinolin-8-yl)oxy]alumane
CID 57831695
Tris[(5-fluoroquinolin-8-yl)oxy]alumane
CID 58090173
[4-(4-Fluorophenyl)naphthalen-1-yl]oxy-bis[(2-methylquinolin-8-yl)oxy]alumane
CID 58251639
(4-Fluoro-5-phenylnaphthalen-1-yl)oxy-bis[(2-methylquinolin-8-yl)oxy]alumane
CID 58251661

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;tri(quinolin-8-yloxy)alumane?
The IUPAC name of 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;tri(quinolin-8-yloxy)alumane (CID 157106085) is 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;tri(quinolin-8-yloxy)alumane.
What is the SMILES notation for 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;tri(quinolin-8-yloxy)alumane?
The canonical SMILES for 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;tri(quinolin-8-yloxy)alumane is Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)ccc4ccc1c2c43.c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c3ccccc23)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.
What is the InChIKey of 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;tri(quinolin-8-yloxy)alumane?
The InChIKey is AGHVPKVAMZEZQN-UHFFFAOYSA-K. The full InChI is InChI=1S/C64H42F2N2.C36H24.3C9H7NO.Al/c65-57-41-49(43-19-7-1-8-20-43)39-55(45-23-11-3-12-24-45)63(57)67(51-27-15-5-16-28-51)59-37-33-47-32-36-54-60(38-34-48-31-35-53(59)61(47)62(48)54)68(52-29-17-6-18-30-52)64-56(46-25-13-4-14-26-46)40-50(42-58(64)66)44-21-9-2-10-22-44;1-3-13-25(14-4-1)27-23-24-34(29-18-8-7-17-28(27)29)36-32-21-11-9-19-30(32)35(26-15-5-2-6-16-26)31-20-10-12-22-33(31)36;3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-42H;1-24H;3*1-6,11H;/q;;;;;+3/p-3.
What are the key properties of 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;tri(quinolin-8-yloxy)alumane?
1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;tri(quinolin-8-yloxy)alumane has a molecular weight of 1793.08 g/mol, XLogP of 34.47, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;tri(quinolin-8-yloxy)alumane is sourced from PubChem (CID 157106085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).