9-(8-acridin-9-ylnaphthalen-1-yl)-10-methylacridin-10-ium

C37H25N2+ — CID 101357954

IUPAC9-(8-acridin-9-ylnaphthalen-1-yl)-10-methylacridin-10-ium
SMILESC[n+]1c2ccccc2c(-c2cccc3cccc(-c4c5ccccc5nc5ccccc45)c23)c2ccccc21
InChIInChI=1S/C37H25N2/c1-39-33-22-8-4-16-27(33)37(28-17-5-9-23-34(28)39)30-19-11-13-24-12-10-18-29(35(24)30)36-25-14-2-6-20-31(25)38-32-21-7-3-15-26(32)36/h2-23H,1H3/q+1
InChIKeyRQAIXXBXBAXKLY-UHFFFAOYSA-N
MW497.62 g/mol
LogP9.01
Rot. Bonds2

About 9-(8-acridin-9-ylnaphthalen-1-yl)-10-methylacridin-10-ium

9-(8-acridin-9-ylnaphthalen-1-yl)-10-methylacridin-10-ium (PubChem CID 101357954) has the molecular formula C37H25N2+ and a molecular weight of 497.62 g/mol. Its IUPAC name is 9-(8-acridin-9-ylnaphthalen-1-yl)-10-methylacridin-10-ium.

Molecular Properties

Compound Name9-(8-acridin-9-ylnaphthalen-1-yl)-10-methylacridin-10-ium
PubChem CID101357954
Molecular FormulaC37H25N2+
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name9-(8-acridin-9-ylnaphthalen-1-yl)-10-methylacridin-10-ium
SMILESC[n+]1c2ccccc2c(-c2cccc3cccc(-c4c5ccccc5nc5ccccc45)c23)c2ccccc21
InChIInChI=1S/C37H25N2/c1-39-33-22-8-4-16-27(33)37(28-17-5-9-23-34(28)39)30-19-11-13-24-12-10-18-29(35(24)30)36-25-14-2-6-20-31(25)38-32-21-7-3-15-26(32)36/h2-23H,1H3/q+1
InChIKeyRQAIXXBXBAXKLY-UHFFFAOYSA-N
XLogP9.01
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

10-methyl-9-[2-(10-methylacridin-10-ium-9-yl)acenaphthylen-1-yl]acridin-10-ium
CID 102582812
10-methyl-9-[6-(10-methylacridin-10-ium-9-yl)-1,2-dihydroacenaphthylen-5-yl]acridin-10-ium
CID 101375016
12-(4-chlorophenyl)acenaphthyleno[2,1-b]quinoline
CID 169081927
tetrakis(7,12-diphenylbenzo[k]fluoranthene);ethane;methane
CID 160764907
9-(2-iodophenyl)-10-methylacridin-10-ium tetrafluoroborate
CID 170533259
2-acridin-9-yl-6-methoxyaniline
CID 150368327
9-naphthalen-1-ylacridin-3-ol
CID 136705128
ethane;fluoranthene;triphenylene
CID 160720447
9-(2-propylphenyl)acridine
CID 150145434
fluoranthene;toluene
CID 173324369
benzo[e]pyrene;phenazine
CID 174928113
9-(4-naphthalen-1-ylphenyl)-10-(8-phenylnaphthalen-1-yl)anthracene
CID 123676833

Frequently Asked Questions

What is the IUPAC name of 9-(8-acridin-9-ylnaphthalen-1-yl)-10-methylacridin-10-ium?
The IUPAC name of 9-(8-acridin-9-ylnaphthalen-1-yl)-10-methylacridin-10-ium (CID 101357954) is 9-(8-acridin-9-ylnaphthalen-1-yl)-10-methylacridin-10-ium.
What is the SMILES notation for 9-(8-acridin-9-ylnaphthalen-1-yl)-10-methylacridin-10-ium?
The canonical SMILES for 9-(8-acridin-9-ylnaphthalen-1-yl)-10-methylacridin-10-ium is C[n+]1c2ccccc2c(-c2cccc3cccc(-c4c5ccccc5nc5ccccc45)c23)c2ccccc21.
What is the InChIKey of 9-(8-acridin-9-ylnaphthalen-1-yl)-10-methylacridin-10-ium?
The InChIKey is RQAIXXBXBAXKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N2/c1-39-33-22-8-4-16-27(33)37(28-17-5-9-23-34(28)39)30-19-11-13-24-12-10-18-29(35(24)30)36-25-14-2-6-20-31(25)38-32-21-7-3-15-26(32)36/h2-23H,1H3/q+1.
What are the key properties of 9-(8-acridin-9-ylnaphthalen-1-yl)-10-methylacridin-10-ium?
9-(8-acridin-9-ylnaphthalen-1-yl)-10-methylacridin-10-ium has a molecular weight of 497.62 g/mol, XLogP of 9.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(8-acridin-9-ylnaphthalen-1-yl)-10-methylacridin-10-ium is sourced from PubChem (CID 101357954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).