1-(2-hydroxynaphthalen-1-yl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate

C36H29NO2 — CID 3800412

IUPAC1-(2-hydroxynaphthalen-1-yl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)[n+](-c3c(O)ccc4ccccc34)c(-c3ccc(C)cc3)c2[O-])cc1
InChIInChI=1S/C36H29NO2/c1-23-8-14-27(15-9-23)31-22-32(28-16-10-24(2)11-17-28)37(34(36(31)39)29-18-12-25(3)13-19-29)35-30-7-5-4-6-26(30)20-21-33(35)38/h4-22H,1-3H3,(H-,38,39)
InChIKeySIQHFTBGKCBWCY-UHFFFAOYSA-N
MW507.63 g/mol
LogP7.82
Rot. Bonds4

About 1-(2-hydroxynaphthalen-1-yl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate

1-(2-hydroxynaphthalen-1-yl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate (PubChem CID 3800412) has the molecular formula C36H29NO2 and a molecular weight of 507.63 g/mol. Its IUPAC name is 1-(2-hydroxynaphthalen-1-yl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate.

Molecular Properties

Compound Name1-(2-hydroxynaphthalen-1-yl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate
PubChem CID3800412
Molecular FormulaC36H29NO2
Molecular Weight507.63 g/mol
Exact Mass507.22
IUPAC Name1-(2-hydroxynaphthalen-1-yl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)[n+](-c3c(O)ccc4ccccc34)c(-c3ccc(C)cc3)c2[O-])cc1
InChIInChI=1S/C36H29NO2/c1-23-8-14-27(15-9-23)31-22-32(28-16-10-24(2)11-17-28)37(34(36(31)39)29-18-12-25(3)13-19-29)35-30-7-5-4-6-26(30)20-21-33(35)38/h4-22H,1-3H3,(H-,38,39)
InChIKeySIQHFTBGKCBWCY-UHFFFAOYSA-N
XLogP7.82
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyphenyl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate
CID 3496825
ethane;3-(4-methylphenyl)phenanthrene
CID 142353065
6-[10-(4-methylphenyl)-9-phenanthren-2-ylanthracen-2-yl]benzene-1,2,3,4,5-pentol
CID 91497188
9-[8-(4-methylphenyl)naphthalen-2-yl]-10-phenylanthracene
CID 144837262
phenanthrene;toluene
CID 158347700
9-[2-(4-methylphenyl)phenyl]phenanthrene
CID 140958639
2,6-bis(4-methylphenyl)-9,10-dinaphthalen-1-ylanthracene
CID 59766352
[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]-(4-methylphenyl)methanone
CID 18720381
4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid
CID 3698598
1-iodonaphthalen-2-ol
CID 16250
1-(2-amino-7-methylnaphthalen-1-yl)naphthalen-2-ol
CID 162122233
9-(4-methylphenyl)-10-[8-(4-phenylphenyl)naphthalen-2-yl]anthracene
CID 144837228

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxynaphthalen-1-yl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate?
The IUPAC name of 1-(2-hydroxynaphthalen-1-yl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate (CID 3800412) is 1-(2-hydroxynaphthalen-1-yl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate.
What is the SMILES notation for 1-(2-hydroxynaphthalen-1-yl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate?
The canonical SMILES for 1-(2-hydroxynaphthalen-1-yl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate is Cc1ccc(-c2cc(-c3ccc(C)cc3)[n+](-c3c(O)ccc4ccccc34)c(-c3ccc(C)cc3)c2[O-])cc1.
What is the InChIKey of 1-(2-hydroxynaphthalen-1-yl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate?
The InChIKey is SIQHFTBGKCBWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29NO2/c1-23-8-14-27(15-9-23)31-22-32(28-16-10-24(2)11-17-28)37(34(36(31)39)29-18-12-25(3)13-19-29)35-30-7-5-4-6-26(30)20-21-33(35)38/h4-22H,1-3H3,(H-,38,39).
What are the key properties of 1-(2-hydroxynaphthalen-1-yl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate?
1-(2-hydroxynaphthalen-1-yl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate has a molecular weight of 507.63 g/mol, XLogP of 7.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxynaphthalen-1-yl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate is sourced from PubChem (CID 3800412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).