2-[6-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium

C39H28N3O+ — CID 176787893

IUPAC2-[6-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
SMILESCc1ccc2c(oc3c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cccc32)c1-c1ccc2ccccc2[n+]1C
InChIInChI=1S/C39H28N3O/c1-25-20-22-30-29-17-11-18-31(37(29)43-38(30)36(25)35-23-21-28-16-9-10-19-34(28)42(35)2)39-40-32(26-12-5-3-6-13-26)24-33(41-39)27-14-7-4-8-15-27/h3-24H,1-2H3/q+1
InChIKeyDIIYOGOOOXVLFV-UHFFFAOYSA-N
MW554.67 g/mol
LogP9.33
Rot. Bonds4

About 2-[6-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium

2-[6-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium (PubChem CID 176787893) has the molecular formula C39H28N3O+ and a molecular weight of 554.67 g/mol. Its IUPAC name is 2-[6-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium.

Molecular Properties

Compound Name2-[6-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
PubChem CID176787893
Molecular FormulaC39H28N3O+
Molecular Weight554.67 g/mol
Exact Mass554.22
IUPAC Name2-[6-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
SMILESCc1ccc2c(oc3c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cccc32)c1-c1ccc2ccccc2[n+]1C
InChIInChI=1S/C39H28N3O/c1-25-20-22-30-29-17-11-18-31(37(29)43-38(30)36(25)35-23-21-28-16-9-10-19-34(28)42(35)2)39-40-32(26-12-5-3-6-13-26)24-33(41-39)27-14-7-4-8-15-27/h3-24H,1-2H3/q+1
InChIKeyDIIYOGOOOXVLFV-UHFFFAOYSA-N
XLogP9.33
TPSA42.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[6-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

2-[6-(4,6-ditert-butylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
CID 176787829
2-[6-(4,6-ditert-butyl-2-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
CID 176787558
1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
CID 167358127
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 176787862
2-[8-(2,6-ditert-butyl-4-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
CID 176787825
4-[3-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-4-yl]phenyl]-2-methyl-6-phenylpyrimidine
CID 123394368
1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317
1-methyl-6-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyrimidin-1-ium
CID 167357635
2-[3-[18-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine
CID 59147414
3-[8-(2,6-diphenylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-2-methylisoquinolin-2-ium
CID 176787602
2-[5-[6-[2-(4,6-diphenylpyrimidin-2-yl)pyrimidin-5-yl]dibenzofuran-4-yl]pyrimidin-2-yl]-4,6-diphenylpyrimidine
CID 121422438
14-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 166009938

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium?
The IUPAC name of 2-[6-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium (CID 176787893) is 2-[6-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium.
What is the SMILES notation for 2-[6-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium?
The canonical SMILES for 2-[6-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium is Cc1ccc2c(oc3c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cccc32)c1-c1ccc2ccccc2[n+]1C.
What is the InChIKey of 2-[6-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium?
The InChIKey is DIIYOGOOOXVLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N3O/c1-25-20-22-30-29-17-11-18-31(37(29)43-38(30)36(25)35-23-21-28-16-9-10-19-34(28)42(35)2)39-40-32(26-12-5-3-6-13-26)24-33(41-39)27-14-7-4-8-15-27/h3-24H,1-2H3/q+1.
What are the key properties of 2-[6-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium?
2-[6-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium has a molecular weight of 554.67 g/mol, XLogP of 9.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium is sourced from PubChem (CID 176787893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).