bis(1,4-dimethyl-6-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)pyrimidin-1-ium);bis(1,4,5-trimethyl-2-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)quinolin-1-ium)

C104H86N6O4+4 — CID 161027971

IUPACbis(1,4-dimethyl-6-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)pyrimidin-1-ium);bis(1,4,5-trimethyl-2-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)quinolin-1-ium)
SMILESCc1c(-c2cc(C)c3c(C)cccc3[n+]2C)ccc2c1oc1ccc3ccccc3c12.Cc1c(-c2cc(C)c3c(C)cccc3[n+]2C)ccc2c1oc1ccc3ccccc3c12.Cc1cc(-c2ccc3c(oc4ccc5ccccc5c43)c2C)[n+](C)cn1.Cc1cc(-c2ccc3c(oc4ccc5ccccc5c43)c2C)[n+](C)cn1
InChIInChI=1S/2C29H24NO.2C23H19N2O/c2*1-17-8-7-11-24-27(17)18(2)16-25(30(24)4)21-13-14-23-28-22-10-6-5-9-20(22)12-15-26(28)31-29(23)19(21)3;2*1-14-12-20(25(3)13-24-14)17-9-10-19-22-18-7-5-4-6-16(18)8-11-21(22)26-23(19)15(17)2/h2*5-16H,1-4H3;2*4-13H,1-3H3/q4*+1
InChIKeyQTHRUYXZKFLMNY-UHFFFAOYSA-N
MW1483.87 g/mol
LogP25.10
Rot. Bonds4

About bis(1,4-dimethyl-6-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)pyrimidin-1-ium);bis(1,4,5-trimethyl-2-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)quinolin-1-ium)

bis(1,4-dimethyl-6-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)pyrimidin-1-ium);bis(1,4,5-trimethyl-2-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)quinolin-1-ium) (PubChem CID 161027971) has the molecular formula C104H86N6O4+4 and a molecular weight of 1483.87 g/mol. Its IUPAC name is bis(1,4-dimethyl-6-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)pyrimidin-1-ium);bis(1,4,5-trimethyl-2-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)quinolin-1-ium).

Molecular Properties

Compound Namebis(1,4-dimethyl-6-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)pyrimidin-1-ium);bis(1,4,5-trimethyl-2-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)quinolin-1-ium)
PubChem CID161027971
Molecular FormulaC104H86N6O4+4
Molecular Weight1483.87 g/mol
Exact Mass1482.67
IUPAC Namebis(1,4-dimethyl-6-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)pyrimidin-1-ium);bis(1,4,5-trimethyl-2-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)quinolin-1-ium)
SMILESCc1c(-c2cc(C)c3c(C)cccc3[n+]2C)ccc2c1oc1ccc3ccccc3c12.Cc1c(-c2cc(C)c3c(C)cccc3[n+]2C)ccc2c1oc1ccc3ccccc3c12.Cc1cc(-c2ccc3c(oc4ccc5ccccc5c43)c2C)[n+](C)cn1.Cc1cc(-c2ccc3c(oc4ccc5ccccc5c43)c2C)[n+](C)cn1
InChIInChI=1S/2C29H24NO.2C23H19N2O/c2*1-17-8-7-11-24-27(17)18(2)16-25(30(24)4)21-13-14-23-28-22-10-6-5-9-20(22)12-15-26(28)31-29(23)19(21)3;2*1-14-12-20(25(3)13-24-14)17-9-10-19-22-18-7-5-4-6-16(18)8-11-21(22)26-23(19)15(17)2/h2*5-16H,1-4H3;2*4-13H,1-3H3/q4*+1
InChIKeyQTHRUYXZKFLMNY-UHFFFAOYSA-N
XLogP25.10
TPSA93.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001483.87
LogP ≤ 525.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(1,4-dimethyl-6-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)pyrimidin-1-ium);bis(1,4,5-trimethyl-2-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)quinolin-1-ium) with MolForge

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Related Compounds

bis(1,4-dimethyl-6-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyrimidin-1-ium);3-methyl-4-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)thieno[3,2-d]pyrimidin-3-ium
CID 161184179
1,4-dimethyl-6-(3-methylphenanthren-4-yl)pyrimidin-1-ium
CID 147766854
13,16-dimethyl-31-oxa-2-aza-16-azoniaoctacyclo[15.15.0.02,15.03,8.09,14.020,32.021,30.022,27]dotriaconta-1(17),3,5,7,9,11,13,15,18,20(32),21(30),22,24,26,28-pentadecaene
CID 177124526
14-methyl-13-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 140871315
2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium
CID 140827868
2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridin-1-ium
CID 140827689
18,21-dimethyl-12-oxa-24-aza-21-azoniahexacyclo[11.11.0.02,11.03,8.014,19.020,24]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 176752971
7-(2-methylphenyl)naphtho[1,2-b][1]benzofuran
CID 166938715
9-(1,4-dimethylpyridin-1-ium-2-yl)-10-methyl-[1]benzofuro[3,2-c]isoquinoline
CID 157100700
1-methyl-2-(4-methylphenanthren-3-yl)-5-propan-2-ylquinolin-1-ium
CID 170405656
1,4-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(10-methylnaphtho[2,1-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 159852112
2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium
CID 147549881

Frequently Asked Questions

What is the IUPAC name of bis(1,4-dimethyl-6-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)pyrimidin-1-ium);bis(1,4,5-trimethyl-2-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)quinolin-1-ium)?
The IUPAC name of bis(1,4-dimethyl-6-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)pyrimidin-1-ium);bis(1,4,5-trimethyl-2-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)quinolin-1-ium) (CID 161027971) is bis(1,4-dimethyl-6-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)pyrimidin-1-ium);bis(1,4,5-trimethyl-2-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)quinolin-1-ium).
What is the SMILES notation for bis(1,4-dimethyl-6-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)pyrimidin-1-ium);bis(1,4,5-trimethyl-2-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)quinolin-1-ium)?
The canonical SMILES for bis(1,4-dimethyl-6-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)pyrimidin-1-ium);bis(1,4,5-trimethyl-2-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)quinolin-1-ium) is Cc1c(-c2cc(C)c3c(C)cccc3[n+]2C)ccc2c1oc1ccc3ccccc3c12.Cc1c(-c2cc(C)c3c(C)cccc3[n+]2C)ccc2c1oc1ccc3ccccc3c12.Cc1cc(-c2ccc3c(oc4ccc5ccccc5c43)c2C)[n+](C)cn1.Cc1cc(-c2ccc3c(oc4ccc5ccccc5c43)c2C)[n+](C)cn1.
What is the InChIKey of bis(1,4-dimethyl-6-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)pyrimidin-1-ium);bis(1,4,5-trimethyl-2-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)quinolin-1-ium)?
The InChIKey is QTHRUYXZKFLMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H24NO.2C23H19N2O/c2*1-17-8-7-11-24-27(17)18(2)16-25(30(24)4)21-13-14-23-28-22-10-6-5-9-20(22)12-15-26(28)31-29(23)19(21)3;2*1-14-12-20(25(3)13-24-14)17-9-10-19-22-18-7-5-4-6-16(18)8-11-21(22)26-23(19)15(17)2/h2*5-16H,1-4H3;2*4-13H,1-3H3/q4*+1.
What are the key properties of bis(1,4-dimethyl-6-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)pyrimidin-1-ium);bis(1,4,5-trimethyl-2-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)quinolin-1-ium)?
bis(1,4-dimethyl-6-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)pyrimidin-1-ium);bis(1,4,5-trimethyl-2-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)quinolin-1-ium) has a molecular weight of 1483.87 g/mol, XLogP of 25.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4-dimethyl-6-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)pyrimidin-1-ium);bis(1,4,5-trimethyl-2-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)quinolin-1-ium) is sourced from PubChem (CID 161027971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).