8-[2-[3,5-bis[2-[4-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methyl-2-phenylphenyl]phenyl]phenyl]phenyl]-2-tert-butyl-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium

C92H86N3+3 — CID 162483996

IUPAC8-[2-[3,5-bis[2-[4-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methyl-2-phenylphenyl]phenyl]phenyl]phenyl]-2-tert-butyl-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium
SMILESCc1cc(-c2ccccc2-c2cc(-c3ccccc3-c3cc(C)c(-c4cc(C(C)(C)C)cc[n+]4C)cc3-c3ccccc3)cc(-c3ccccc3-c3cc4c(cc3-c3ccccc3)-c3cc(C(C)(C)C)cc[n+]3C4)c2)c(-c2ccccc2)cc1-c1cc(C(C)(C)C)cc[n+]1C
InChIInChI=1S/C92H86N3/c1-60-47-84(80(62-29-17-14-18-30-62)56-78(60)87-53-69(90(3,4)5)41-44-93(87)12)75-38-26-23-35-72(75)65-49-66(73-36-24-27-39-76(73)85-48-61(2)79(57-81(85)63-31-19-15-20-32-63)88-54-70(91(6,7)8)42-45-94(88)13)51-67(50-65)74-37-25-28-40-77(74)86-52-68-59-95-46-43-71(92(9,10)11)55-89(95)83(68)58-82(86)64-33-21-16-22-34-64/h14-58H,59H2,1-13H3/q+3
InChIKeyRRTBSNKMHQGNEQ-UHFFFAOYSA-N
MW1233.72 g/mol
LogP22.50
Rot. Bonds11

About 8-[2-[3,5-bis[2-[4-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methyl-2-phenylphenyl]phenyl]phenyl]phenyl]-2-tert-butyl-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium

8-[2-[3,5-bis[2-[4-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methyl-2-phenylphenyl]phenyl]phenyl]phenyl]-2-tert-butyl-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium (PubChem CID 162483996) has the molecular formula C92H86N3+3 and a molecular weight of 1233.72 g/mol. Its IUPAC name is 8-[2-[3,5-bis[2-[4-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methyl-2-phenylphenyl]phenyl]phenyl]phenyl]-2-tert-butyl-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium.

Molecular Properties

Compound Name8-[2-[3,5-bis[2-[4-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methyl-2-phenylphenyl]phenyl]phenyl]phenyl]-2-tert-butyl-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium
PubChem CID162483996
Molecular FormulaC92H86N3+3
Molecular Weight1233.72 g/mol
Exact Mass1232.68
IUPAC Name8-[2-[3,5-bis[2-[4-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methyl-2-phenylphenyl]phenyl]phenyl]phenyl]-2-tert-butyl-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium
SMILESCc1cc(-c2ccccc2-c2cc(-c3ccccc3-c3cc(C)c(-c4cc(C(C)(C)C)cc[n+]4C)cc3-c3ccccc3)cc(-c3ccccc3-c3cc4c(cc3-c3ccccc3)-c3cc(C(C)(C)C)cc[n+]3C4)c2)c(-c2ccccc2)cc1-c1cc(C(C)(C)C)cc[n+]1C
InChIInChI=1S/C92H86N3/c1-60-47-84(80(62-29-17-14-18-30-62)56-78(60)87-53-69(90(3,4)5)41-44-93(87)12)75-38-26-23-35-72(75)65-49-66(73-36-24-27-39-76(73)85-48-61(2)79(57-81(85)63-31-19-15-20-32-63)88-54-70(91(6,7)8)42-45-94(88)13)51-67(50-65)74-37-25-28-40-77(74)86-52-68-59-95-46-43-71(92(9,10)11)55-89(95)83(68)58-82(86)64-33-21-16-22-34-64/h14-58H,59H2,1-13H3/q+3
InChIKeyRRTBSNKMHQGNEQ-UHFFFAOYSA-N
XLogP22.50
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001233.72
LogP ≤ 522.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-[2-[3,5-bis[2-[4-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methyl-2-phenylphenyl]phenyl]phenyl]phenyl]-2-tert-butyl-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium with MolForge

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Related Compounds

4-tert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 59773314
4-tert-butyl-2-[5-(3,5-ditert-butylphenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 172534755
2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium
CID 167357881
9-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methylphenyl]-1,8-diphenylcarbazole
CID 167400602
3-[4-[2-[3,5-bis[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-6-[3-(3,5-diphenylphenyl)phenyl]-7-[2-[3-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium
CID 168768039
2-(5-benzo[b][1]benzoborol-5-yl-2-methylphenyl)-4-tert-butyl-1-methylpyridin-1-ium
CID 170537769
3-[4-[2-[3,5-bis[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(3,5-ditert-butylphenyl)benzene-6-id-1-yl]-6-(3,5-ditert-butylphenyl)-7-[2-[3-[2-[2-(3,5-ditert-butylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium;2-[3-(3,5-ditert-butylphenyl)-4-phenylbenzene-6-id-1-yl]pyridine;iridium;iridium(3+)
CID 168768382
1-methyl-4-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 164777910
[2-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-4-yl]-trimethylgermane
CID 158154791
4-tert-butyl-2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethylpyridin-1-ium
CID 155629307
2-(4-tert-butyl-2-methylphenyl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 159726150
4-tert-butyl-1,2-diphenylbenzene;sulfane
CID 174786417

Frequently Asked Questions

What is the IUPAC name of 8-[2-[3,5-bis[2-[4-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methyl-2-phenylphenyl]phenyl]phenyl]phenyl]-2-tert-butyl-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium?
The IUPAC name of 8-[2-[3,5-bis[2-[4-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methyl-2-phenylphenyl]phenyl]phenyl]phenyl]-2-tert-butyl-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium (CID 162483996) is 8-[2-[3,5-bis[2-[4-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methyl-2-phenylphenyl]phenyl]phenyl]phenyl]-2-tert-butyl-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium.
What is the SMILES notation for 8-[2-[3,5-bis[2-[4-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methyl-2-phenylphenyl]phenyl]phenyl]phenyl]-2-tert-butyl-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium?
The canonical SMILES for 8-[2-[3,5-bis[2-[4-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methyl-2-phenylphenyl]phenyl]phenyl]phenyl]-2-tert-butyl-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium is Cc1cc(-c2ccccc2-c2cc(-c3ccccc3-c3cc(C)c(-c4cc(C(C)(C)C)cc[n+]4C)cc3-c3ccccc3)cc(-c3ccccc3-c3cc4c(cc3-c3ccccc3)-c3cc(C(C)(C)C)cc[n+]3C4)c2)c(-c2ccccc2)cc1-c1cc(C(C)(C)C)cc[n+]1C.
What is the InChIKey of 8-[2-[3,5-bis[2-[4-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methyl-2-phenylphenyl]phenyl]phenyl]phenyl]-2-tert-butyl-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium?
The InChIKey is RRTBSNKMHQGNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H86N3/c1-60-47-84(80(62-29-17-14-18-30-62)56-78(60)87-53-69(90(3,4)5)41-44-93(87)12)75-38-26-23-35-72(75)65-49-66(73-36-24-27-39-76(73)85-48-61(2)79(57-81(85)63-31-19-15-20-32-63)88-54-70(91(6,7)8)42-45-94(88)13)51-67(50-65)74-37-25-28-40-77(74)86-52-68-59-95-46-43-71(92(9,10)11)55-89(95)83(68)58-82(86)64-33-21-16-22-34-64/h14-58H,59H2,1-13H3/q+3.
What are the key properties of 8-[2-[3,5-bis[2-[4-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methyl-2-phenylphenyl]phenyl]phenyl]phenyl]-2-tert-butyl-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium?
8-[2-[3,5-bis[2-[4-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methyl-2-phenylphenyl]phenyl]phenyl]phenyl]-2-tert-butyl-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium has a molecular weight of 1233.72 g/mol, XLogP of 22.50, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[3,5-bis[2-[4-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methyl-2-phenylphenyl]phenyl]phenyl]phenyl]-2-tert-butyl-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium is sourced from PubChem (CID 162483996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).