3-(7-tert-butyl-3-dibenzofuran-4-ylpyren-1-yl)-1-methylquinolin-1-ium

C42H32NO+ — CID 145470019

IUPAC3-(7-tert-butyl-3-dibenzofuran-4-ylpyren-1-yl)-1-methylquinolin-1-ium
SMILESC[n+]1cc(-c2cc(-c3cccc4c3oc3ccccc34)c3ccc4cc(C(C)(C)C)cc5ccc2c3c54)cc2ccccc21
InChIInChI=1S/C42H32NO/c1-42(2,3)29-21-26-16-18-31-35(28-20-25-10-5-7-14-37(25)43(4)24-28)23-36(32-19-17-27(22-29)39(26)40(31)32)34-13-9-12-33-30-11-6-8-15-38(30)44-41(33)34/h5-24H,1-4H3/q+1
InChIKeySBQZMELKLWXYMG-UHFFFAOYSA-N
MW566.72 g/mol
LogP11.09
Rot. Bonds2

About 3-(7-tert-butyl-3-dibenzofuran-4-ylpyren-1-yl)-1-methylquinolin-1-ium

3-(7-tert-butyl-3-dibenzofuran-4-ylpyren-1-yl)-1-methylquinolin-1-ium (PubChem CID 145470019) has the molecular formula C42H32NO+ and a molecular weight of 566.72 g/mol. Its IUPAC name is 3-(7-tert-butyl-3-dibenzofuran-4-ylpyren-1-yl)-1-methylquinolin-1-ium.

Molecular Properties

Compound Name3-(7-tert-butyl-3-dibenzofuran-4-ylpyren-1-yl)-1-methylquinolin-1-ium
PubChem CID145470019
Molecular FormulaC42H32NO+
Molecular Weight566.72 g/mol
Exact Mass566.25
IUPAC Name3-(7-tert-butyl-3-dibenzofuran-4-ylpyren-1-yl)-1-methylquinolin-1-ium
SMILESC[n+]1cc(-c2cc(-c3cccc4c3oc3ccccc34)c3ccc4cc(C(C)(C)C)cc5ccc2c3c54)cc2ccccc21
InChIInChI=1S/C42H32NO/c1-42(2,3)29-21-26-16-18-31-35(28-20-25-10-5-7-14-37(25)43(4)24-28)23-36(32-19-17-27(22-29)39(26)40(31)32)34-13-9-12-33-30-11-6-8-15-38(30)44-41(33)34/h5-24H,1-4H3/q+1
InChIKeySBQZMELKLWXYMG-UHFFFAOYSA-N
XLogP11.09
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.72
LogP ≤ 511.09
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_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]dibenzofuran;ethane
CID 145470011
4-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]dibenzofuran
CID 58273508
2-[7-tert-butyl-3-(4-dibenzofuran-3-ylphenyl)pyren-1-yl]dibenzofuran;3-[7-tert-butyl-3-(4-dibenzofuran-3-ylphenyl)pyren-1-yl]dibenzofuran;3-[4-(7-tert-butyl-3-dibenzofuran-4-ylpyren-1-yl)phenyl]dibenzofuran
CID 159336020
4-[7-tert-butyl-3-(4-dibenzofuran-4-ylphenyl)pyren-1-yl]pyridine
CID 58273596
2-[7-tert-butyl-3-(4-dibenzofuran-4-ylphenyl)pyren-1-yl]-6-[6-[4-(7-tert-butyl-3-dibenzofuran-3-ylpyren-1-yl)phenyl]dibenzofuran-3-yl]dibenzofuran
CID 163701429
7-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-3-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]-N-phenylpyren-1-amine;N-(4-dibenzofuran-4-ylphenyl)-7-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]-N-phenylpyren-1-amine
CID 162121017
2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran
CID 58556362
4-(3-tert-butyl-5-dibenzofuran-4-ylphenyl)dibenzofuran
CID 170133663
4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273611
2-[7-[4-(6-dibenzofuran-4-yl-8-naphthalen-1-ylpyren-1-yl)dibenzofuran-2-yl]pyren-1-yl]-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 170104818
7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene
CID 176846435
7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine
CID 122578909

Frequently Asked Questions

What is the IUPAC name of 3-(7-tert-butyl-3-dibenzofuran-4-ylpyren-1-yl)-1-methylquinolin-1-ium?
The IUPAC name of 3-(7-tert-butyl-3-dibenzofuran-4-ylpyren-1-yl)-1-methylquinolin-1-ium (CID 145470019) is 3-(7-tert-butyl-3-dibenzofuran-4-ylpyren-1-yl)-1-methylquinolin-1-ium.
What is the SMILES notation for 3-(7-tert-butyl-3-dibenzofuran-4-ylpyren-1-yl)-1-methylquinolin-1-ium?
The canonical SMILES for 3-(7-tert-butyl-3-dibenzofuran-4-ylpyren-1-yl)-1-methylquinolin-1-ium is C[n+]1cc(-c2cc(-c3cccc4c3oc3ccccc34)c3ccc4cc(C(C)(C)C)cc5ccc2c3c54)cc2ccccc21.
What is the InChIKey of 3-(7-tert-butyl-3-dibenzofuran-4-ylpyren-1-yl)-1-methylquinolin-1-ium?
The InChIKey is SBQZMELKLWXYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32NO/c1-42(2,3)29-21-26-16-18-31-35(28-20-25-10-5-7-14-37(25)43(4)24-28)23-36(32-19-17-27(22-29)39(26)40(31)32)34-13-9-12-33-30-11-6-8-15-38(30)44-41(33)34/h5-24H,1-4H3/q+1.
What are the key properties of 3-(7-tert-butyl-3-dibenzofuran-4-ylpyren-1-yl)-1-methylquinolin-1-ium?
3-(7-tert-butyl-3-dibenzofuran-4-ylpyren-1-yl)-1-methylquinolin-1-ium has a molecular weight of 566.72 g/mol, XLogP of 11.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-tert-butyl-3-dibenzofuran-4-ylpyren-1-yl)-1-methylquinolin-1-ium is sourced from PubChem (CID 145470019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).