4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-2-naphtho[2,1-b][1]benzofuran-8-ylpyridine

C34H27NO — CID 166043947

IUPAC4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-2-naphtho[2,1-b][1]benzofuran-8-ylpyridine
SMILES[2H]C1(c2ccc(-c3ccnc(-c4cccc5c4oc4ccc6ccccc6c45)c3)cc2)CC2CC(C2)C1
InChIInChI=1S/C34H27NO/c1-2-5-28-25(4-1)12-13-32-33(28)30-7-3-6-29(34(30)36-32)31-20-26(14-15-35-31)23-8-10-24(11-9-23)27-18-21-16-22(17-21)19-27/h1-15,20-22,27H,16-19H2/i27D
InChIKeyYRAGVHWQSQXVLF-BPVCDHNKSA-N
MW466.60 g/mol
LogP9.37
Rot. Bonds3

About 4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-2-naphtho[2,1-b][1]benzofuran-8-ylpyridine

4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-2-naphtho[2,1-b][1]benzofuran-8-ylpyridine (PubChem CID 166043947) has the molecular formula C34H27NO and a molecular weight of 466.60 g/mol. Its IUPAC name is 4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-2-naphtho[2,1-b][1]benzofuran-8-ylpyridine.

Molecular Properties

Compound Name4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-2-naphtho[2,1-b][1]benzofuran-8-ylpyridine
PubChem CID166043947
Molecular FormulaC34H27NO
Molecular Weight466.60 g/mol
Exact Mass466.22
IUPAC Name4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-2-naphtho[2,1-b][1]benzofuran-8-ylpyridine
SMILES[2H]C1(c2ccc(-c3ccnc(-c4cccc5c4oc4ccc6ccccc6c45)c3)cc2)CC2CC(C2)C1
InChIInChI=1S/C34H27NO/c1-2-5-28-25(4-1)12-13-32-33(28)30-7-3-6-29(34(30)36-32)31-20-26(14-15-35-31)23-8-10-24(11-9-23)27-18-21-16-22(17-21)19-27/h1-15,20-22,27H,16-19H2/i27D
InChIKeyYRAGVHWQSQXVLF-BPVCDHNKSA-N
XLogP9.37
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-dibenzofuran-4-yl-4-(4-methylphenyl)pyridine
CID 140775845
2-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 134430112
4-(3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1,4(13),5,7,9,11,14,16,18(27),19,21,23,25-tridecaen-15-yl)-2-phenylpyridine
CID 164802692
4-(2-adamantyl)-2-dibenzofuran-4-ylpyridine
CID 156655181
2-naphthalen-1-yl-4-naphthalen-2-ylpyridine
CID 144888160
4-(1-deuterio-4,4-dimethylcyclohexyl)-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)pyridine
CID 157396309
2-[7-[dideuterio(phenyl)methyl]dibenzofuran-4-yl]-4-(4-fluorophenyl)pyridine
CID 162708942
2-(6-methyldibenzofuran-4-yl)-4-phenylpyridine
CID 140775821
4-naphthalen-1-yl-N-(4-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-N-phenylaniline
CID 170031129
4-(12,23-dioxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-14-yl)-2-phenylpyridine
CID 164802757
2-methyl-6-(2-naphtho[1,2-b][1]benzofuran-10-yl-4-pyridinyl)quinoline
CID 176779185
4-naphthalen-1-yl-N,N-bis(4-naphtho[2,1-b][1]benzofuran-8-ylphenyl)aniline
CID 134337475

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-2-naphtho[2,1-b][1]benzofuran-8-ylpyridine?
The IUPAC name of 4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-2-naphtho[2,1-b][1]benzofuran-8-ylpyridine (CID 166043947) is 4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-2-naphtho[2,1-b][1]benzofuran-8-ylpyridine.
What is the SMILES notation for 4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-2-naphtho[2,1-b][1]benzofuran-8-ylpyridine?
The canonical SMILES for 4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-2-naphtho[2,1-b][1]benzofuran-8-ylpyridine is [2H]C1(c2ccc(-c3ccnc(-c4cccc5c4oc4ccc6ccccc6c45)c3)cc2)CC2CC(C2)C1.
What is the InChIKey of 4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-2-naphtho[2,1-b][1]benzofuran-8-ylpyridine?
The InChIKey is YRAGVHWQSQXVLF-BPVCDHNKSA-N. The full InChI is InChI=1S/C34H27NO/c1-2-5-28-25(4-1)12-13-32-33(28)30-7-3-6-29(34(30)36-32)31-20-26(14-15-35-31)23-8-10-24(11-9-23)27-18-21-16-22(17-21)19-27/h1-15,20-22,27H,16-19H2/i27D.
What are the key properties of 4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-2-naphtho[2,1-b][1]benzofuran-8-ylpyridine?
4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-2-naphtho[2,1-b][1]benzofuran-8-ylpyridine has a molecular weight of 466.60 g/mol, XLogP of 9.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-2-naphtho[2,1-b][1]benzofuran-8-ylpyridine is sourced from PubChem (CID 166043947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).