2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;2,4,6-tripyridin-2-yl-1,3,5-triazine;tri(quinolin-8-yloxy)alumane

C116H80AlN17O3 — CID 158308973

IUPAC2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;2,4,6-tripyridin-2-yl-1,3,5-triazine;tri(quinolin-8-yloxy)alumane
SMILESCc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C45H30N6.C26H20N2.C18H12N6.3C9H7NO.Al/c1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-4-10-19-13(7-1)16-22-17(14-8-2-5-11-20-14)24-18(23-16)15-9-3-6-12-21-15;3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-30H;3-16H,1-2H3;1-12H;3*1-6,11H;/q;;;;;;+3/p-3
InChIKeyGNLDDQNOFBHAAR-UHFFFAOYSA-K
MW1787.01 g/mol
LogP26.35
Rot. Bonds17

About 2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;2,4,6-tripyridin-2-yl-1,3,5-triazine;tri(quinolin-8-yloxy)alumane

2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;2,4,6-tripyridin-2-yl-1,3,5-triazine;tri(quinolin-8-yloxy)alumane (PubChem CID 158308973) has the molecular formula C116H80AlN17O3 and a molecular weight of 1787.01 g/mol. Its IUPAC name is 2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;2,4,6-tripyridin-2-yl-1,3,5-triazine;tri(quinolin-8-yloxy)alumane.

Molecular Properties

Compound Name2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;2,4,6-tripyridin-2-yl-1,3,5-triazine;tri(quinolin-8-yloxy)alumane
PubChem CID158308973
Molecular FormulaC116H80AlN17O3
Molecular Weight1787.01 g/mol
Exact Mass1785.64
IUPAC Name2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;2,4,6-tripyridin-2-yl-1,3,5-triazine;tri(quinolin-8-yloxy)alumane
SMILESCc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C45H30N6.C26H20N2.C18H12N6.3C9H7NO.Al/c1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-4-10-19-13(7-1)16-22-17(14-8-2-5-11-20-14)24-18(23-16)15-9-3-6-12-21-15;3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-30H;3-16H,1-2H3;1-12H;3*1-6,11H;/q;;;;;;+3/p-3
InChIKeyGNLDDQNOFBHAAR-UHFFFAOYSA-K
XLogP26.35
TPSA222.94 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001787.01
LogP ≤ 526.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;2,4,6-tripyridin-2-yl-1,3,5-triazine;tri(quinolin-8-yloxy)alumane with MolForge

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Related Compounds

CID 157251634
CID 157251634
9-methyl-2-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-f]phenanthridin-5-ide;platinum;tri(quinolin-8-yloxy)alumane
CID 157896215
4-N,4-N-bis[2,5-dimethyl-4-(N-(3-methylphenyl)anilino)phenyl]-2,5-dimethyl-1-N-(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;1-[4,6-bis[2-(trifluoromethyl)benzimidazol-1-yl]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)benzimidazole;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;tri(quinolin-8-yloxy)alumane
CID 158788116
CID 159204676
CID 159204676
CID 161440491
CID 161440491
CID 161729135
CID 161729135
2-[4-[3-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-tert-butylbenzene-2-id-1-yl]-1-(6-tert-butyl-1,1,2,3,3-pentadeuterio-2-phenylinden-5-yl)benzimidazol-2-yl]-5-tert-butylphenol;2-[4-[3-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-tert-butylbenzene-2-id-1-yl]-1-[2-deuterio-1,1,3,3-tetramethyl-2-phenyl-6-(trideuteriomethyl)inden-5-yl]benzimidazol-2-yl]phenol;5-tert-butyl-2-[4-[3-tert-butyl-5-[4-(2-deuterio-1,1,3,3-tetramethyl-2-phenylinden-5-yl)-2-pyridinyl]benzene-6-id-1-yl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol;platinum;platinum(2+);5,5,7,7-tetrafluoro-3-(1H-naphthalen-1-id-2-yl)-6-phenyl-1-[2-[6-(7-phenyl-3H-naphthalen-3-id-2-yl)-2-pyridinyl]propan-2-yl]-6H-cyclopenta[c]pyridine
CID 163759081
Tris(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate);praseodymium(3+);propan-2-ol;dihydrate
CID 139128385
Tetrakis(acetonitrile);ethanol;bis(europium(3+));hexakis(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate)
CID 139128386
Bis(acetonitrile);tris(2-(1-butyl-6-methylbenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+)
CID 139128387
bis(dysprosium(3+));tetrakis(2-[2-(1H-imidazol-4-yl)ethyliminomethyl]quinolin-8-olate);methanol;diperchlorate
CID 139200359
[6-[9-(6-Carbazol-9-yl-9-ethylcarbazol-3-yl)carbazol-3-yl]quinolin-8-yl]oxy-di(quinolin-8-yloxy)alumane
CID 57591926

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;2,4,6-tripyridin-2-yl-1,3,5-triazine;tri(quinolin-8-yloxy)alumane?
The IUPAC name of 2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;2,4,6-tripyridin-2-yl-1,3,5-triazine;tri(quinolin-8-yloxy)alumane (CID 158308973) is 2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;2,4,6-tripyridin-2-yl-1,3,5-triazine;tri(quinolin-8-yloxy)alumane.
What is the SMILES notation for 2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;2,4,6-tripyridin-2-yl-1,3,5-triazine;tri(quinolin-8-yloxy)alumane?
The canonical SMILES for 2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;2,4,6-tripyridin-2-yl-1,3,5-triazine;tri(quinolin-8-yloxy)alumane is Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.
What is the InChIKey of 2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;2,4,6-tripyridin-2-yl-1,3,5-triazine;tri(quinolin-8-yloxy)alumane?
The InChIKey is GNLDDQNOFBHAAR-UHFFFAOYSA-K. The full InChI is InChI=1S/C45H30N6.C26H20N2.C18H12N6.3C9H7NO.Al/c1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-4-10-19-13(7-1)16-22-17(14-8-2-5-11-20-14)24-18(23-16)15-9-3-6-12-21-15;3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-30H;3-16H,1-2H3;1-12H;3*1-6,11H;/q;;;;;;+3/p-3.
What are the key properties of 2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;2,4,6-tripyridin-2-yl-1,3,5-triazine;tri(quinolin-8-yloxy)alumane?
2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;2,4,6-tripyridin-2-yl-1,3,5-triazine;tri(quinolin-8-yloxy)alumane has a molecular weight of 1787.01 g/mol, XLogP of 26.35, 17 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;2,4,6-tripyridin-2-yl-1,3,5-triazine;tri(quinolin-8-yloxy)alumane is sourced from PubChem (CID 158308973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).