4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine

C35H33NO — CID 157144601

IUPAC4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c4ccccc4ccc32)cc1-c1ccc(C(C)(CC)CC)cc1C([2H])([2H])[2H]
InChIInChI=1S/C35H33NO/c1-6-35(5,7-2)25-16-18-26(22(3)19-25)31-20-32(36-21-23(31)4)30-14-10-13-28-29-17-15-24-11-8-9-12-27(24)33(29)37-34(28)30/h8-21H,6-7H2,1-5H3/i3D3,4D3
InChIKeyKVVZVFQANHXYFV-LIJFRPJRSA-N
MW489.69 g/mol
LogP10.16
Rot. Bonds7

About 4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine

4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine (PubChem CID 157144601) has the molecular formula C35H33NO and a molecular weight of 489.69 g/mol. Its IUPAC name is 4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine
PubChem CID157144601
Molecular FormulaC35H33NO
Molecular Weight489.69 g/mol
Exact Mass489.29
IUPAC Name4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c4ccccc4ccc32)cc1-c1ccc(C(C)(CC)CC)cc1C([2H])([2H])[2H]
InChIInChI=1S/C35H33NO/c1-6-35(5,7-2)25-16-18-26(22(3)19-25)31-20-32(36-21-23(31)4)30-14-10-13-28-29-17-15-24-11-8-9-12-27(24)33(29)37-34(28)30/h8-21H,6-7H2,1-5H3/i3D3,4D3
InChIKeyKVVZVFQANHXYFV-LIJFRPJRSA-N
XLogP10.16
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.69
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-[4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 158400173
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
5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine
CID 155785024
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-[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
trimethyl-[[2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]methyl]silane
CID 171724015
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
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
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine
CID 162452873
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
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine
CID 159799810

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine?
The IUPAC name of 4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine (CID 157144601) is 4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c4ccccc4ccc32)cc1-c1ccc(C(C)(CC)CC)cc1C([2H])([2H])[2H].
What is the InChIKey of 4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine?
The InChIKey is KVVZVFQANHXYFV-LIJFRPJRSA-N. The full InChI is InChI=1S/C35H33NO/c1-6-35(5,7-2)25-16-18-26(22(3)19-25)31-20-32(36-21-23(31)4)30-14-10-13-28-29-17-15-24-11-8-9-12-27(24)33(29)37-34(28)30/h8-21H,6-7H2,1-5H3/i3D3,4D3.
What are the key properties of 4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine?
4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine has a molecular weight of 489.69 g/mol, XLogP of 10.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 157144601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).