5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine;2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;trideuterio(methylsulfinyl)methane

C64H56N2O3S — CID 159021397

IUPAC5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine;2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;trideuterio(methylsulfinyl)methane
SMILESCc1cc(C)c(-c2cc(-c3cccc4c3oc3c5ccccc5ccc43)ncc2C)cc1C.[2H]C([2H])([2H])S(C)=O.[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c4ccccc4ccc32)cc1-c1cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cc1C([2H])([2H])[2H]
InChIInChI=1S/2C31H25NO.C2H6OS/c2*1-18-14-20(3)27(15-19(18)2)28-16-29(32-17-21(28)4)26-11-7-10-24-25-13-12-22-8-5-6-9-23(22)30(25)33-31(24)26;1-4(2)3/h2*5-17H,1-4H3;1-2H3/i1D3,2D3,3D3,4D3;;1D3
InChIKeyJTTBKIIDXDTTMK-JJWOYXDWSA-N
MW948.32 g/mol
LogP17.40
Rot. Bonds9

About 5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine;2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;trideuterio(methylsulfinyl)methane

5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine;2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;trideuterio(methylsulfinyl)methane (PubChem CID 159021397) has the molecular formula C64H56N2O3S and a molecular weight of 948.32 g/mol. Its IUPAC name is 5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine;2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;trideuterio(methylsulfinyl)methane.

Molecular Properties

Compound Name5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine;2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;trideuterio(methylsulfinyl)methane
PubChem CID159021397
Molecular FormulaC64H56N2O3S
Molecular Weight948.32 g/mol
Exact Mass947.50
IUPAC Name5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine;2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;trideuterio(methylsulfinyl)methane
SMILESCc1cc(C)c(-c2cc(-c3cccc4c3oc3c5ccccc5ccc43)ncc2C)cc1C.[2H]C([2H])([2H])S(C)=O.[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c4ccccc4ccc32)cc1-c1cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cc1C([2H])([2H])[2H]
InChIInChI=1S/2C31H25NO.C2H6OS/c2*1-18-14-20(3)27(15-19(18)2)28-16-29(32-17-21(28)4)26-11-7-10-24-25-13-12-22-8-5-6-9-23(22)30(25)33-31(24)26;1-4(2)3/h2*5-17H,1-4H3;1-2H3/i1D3,2D3,3D3,4D3;;1D3
InChIKeyJTTBKIIDXDTTMK-JJWOYXDWSA-N
XLogP17.40
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.32
LogP ≤ 517.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine
CID 155785024
4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine
CID 157144601
5-methyl-4-(1-methylnaphthalen-2-yl)-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine
CID 176779290
[3-deuterio-4-[2-phenanthro[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]-5-(trideuteriomethyl)phenyl]-trimethylsilane
CID 170546286
trimethyl-[[2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]methyl]silane
CID 171724015
2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153450230
4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine
CID 158314441
trimethyl-[4-[2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]silane
CID 157408157
2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153450257
2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 176814936
4-[4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine
CID 157360237
2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 176779211

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine;2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;trideuterio(methylsulfinyl)methane?
The IUPAC name of 5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine;2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;trideuterio(methylsulfinyl)methane (CID 159021397) is 5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine;2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;trideuterio(methylsulfinyl)methane.
What is the SMILES notation for 5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine;2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;trideuterio(methylsulfinyl)methane?
The canonical SMILES for 5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine;2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;trideuterio(methylsulfinyl)methane is Cc1cc(C)c(-c2cc(-c3cccc4c3oc3c5ccccc5ccc43)ncc2C)cc1C.[2H]C([2H])([2H])S(C)=O.[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c4ccccc4ccc32)cc1-c1cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cc1C([2H])([2H])[2H].
What is the InChIKey of 5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine;2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;trideuterio(methylsulfinyl)methane?
The InChIKey is JTTBKIIDXDTTMK-JJWOYXDWSA-N. The full InChI is InChI=1S/2C31H25NO.C2H6OS/c2*1-18-14-20(3)27(15-19(18)2)28-16-29(32-17-21(28)4)26-11-7-10-24-25-13-12-22-8-5-6-9-23(22)30(25)33-31(24)26;1-4(2)3/h2*5-17H,1-4H3;1-2H3/i1D3,2D3,3D3,4D3;;1D3.
What are the key properties of 5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine;2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;trideuterio(methylsulfinyl)methane?
5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine;2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;trideuterio(methylsulfinyl)methane has a molecular weight of 948.32 g/mol, XLogP of 17.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine;2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;trideuterio(methylsulfinyl)methane is sourced from PubChem (CID 159021397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).