3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-3-yl)-5-pyridin-3-ylphenyl]pyridine

C42H28N2O2 — CID 121441577

IUPAC3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-3-yl)-5-pyridin-3-ylphenyl]pyridine
SMILESc1cncc(-c2cc(-c3cccnc3)cc(-c3ccc4c(c3)COCc3ccc(-c5cccc6oc7ccccc7c56)cc3-4)c2)c1
InChIInChI=1S/C42H28N2O2/c1-2-10-40-38(8-1)42-37(9-3-11-41(42)46-40)28-12-13-31-25-45-26-35-18-27(14-15-36(35)39(31)22-28)32-19-33(29-6-4-16-43-23-29)21-34(20-32)30-7-5-17-44-24-30/h1-24H,25-26H2
InChIKeyRKVFTINSDVWWND-UHFFFAOYSA-N
MW592.70 g/mol
LogP10.74
Rot. Bonds4

About 3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-3-yl)-5-pyridin-3-ylphenyl]pyridine

3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-3-yl)-5-pyridin-3-ylphenyl]pyridine (PubChem CID 121441577) has the molecular formula C42H28N2O2 and a molecular weight of 592.70 g/mol. Its IUPAC name is 3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-3-yl)-5-pyridin-3-ylphenyl]pyridine.

Molecular Properties

Compound Name3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-3-yl)-5-pyridin-3-ylphenyl]pyridine
PubChem CID121441577
Molecular FormulaC42H28N2O2
Molecular Weight592.70 g/mol
Exact Mass592.22
IUPAC Name3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-3-yl)-5-pyridin-3-ylphenyl]pyridine
SMILESc1cncc(-c2cc(-c3cccnc3)cc(-c3ccc4c(c3)COCc3ccc(-c5cccc6oc7ccccc7c56)cc3-4)c2)c1
InChIInChI=1S/C42H28N2O2/c1-2-10-40-38(8-1)42-37(9-3-11-41(42)46-40)28-12-13-31-25-45-26-35-18-27(14-15-36(35)39(31)22-28)32-19-33(29-6-4-16-43-23-29)21-34(20-32)30-7-5-17-44-24-30/h1-24H,25-26H2
InChIKeyRKVFTINSDVWWND-UHFFFAOYSA-N
XLogP10.74
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-2-yl)-5-pyridin-3-ylphenyl]pyridine
CID 121441614
4-(3-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-10-yl)-2,6-diphenylpyridine;3-[3-(3-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine;3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzoxepine;3,10-di(dibenzofuran-1-yl)-5,7-dihydrobenzo[d][2]benzoxepine
CID 162096333
3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-5-pyridin-3-ylphenyl]pyridine
CID 121441507
3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-5-pyridin-3-ylphenyl]pyridine;3-[3-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-5-pyridin-3-ylphenyl]pyridine;3-[3-[10-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-3-yl]-5-pyridin-3-ylphenyl]pyridine;3-[3-[3-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-5-pyridin-3-ylphenyl]pyridine
CID 162050726
3-[3-(3-dibenzofuran-1-ylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine;3-dibenzofuran-1-yl-10-dibenzofuran-2-ylbenzo[d][1,3]benzodioxepine;3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)benzo[d][1,3]benzodioxepine;3,10-di(dibenzofuran-1-yl)benzo[d][1,3]benzodioxepine
CID 161054190
2-[3,5-di(dibenzofuran-1-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130263357
10-dibenzofuran-4-yl-2-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzoxepine
CID 121441600
2-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155077939
1-[3-[3-[3-(3-dibenzofuran-1-ylphenyl)phenyl]phenyl]phenyl]dibenzofuran
CID 90265769
10-dibenzofuran-4-yl-2-(3,5-dipyridin-3-ylphenyl)-6-phenyl-5,7-dihydrobenzo[d][2]benzazepine
CID 121442006
3,10-di(dibenzofuran-1-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide
CID 121441662
1-(3-dibenzofuran-1-ylphenyl)dibenzofuran
CID 170213719

Frequently Asked Questions

What is the IUPAC name of 3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-3-yl)-5-pyridin-3-ylphenyl]pyridine?
The IUPAC name of 3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-3-yl)-5-pyridin-3-ylphenyl]pyridine (CID 121441577) is 3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-3-yl)-5-pyridin-3-ylphenyl]pyridine.
What is the SMILES notation for 3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-3-yl)-5-pyridin-3-ylphenyl]pyridine?
The canonical SMILES for 3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-3-yl)-5-pyridin-3-ylphenyl]pyridine is c1cncc(-c2cc(-c3cccnc3)cc(-c3ccc4c(c3)COCc3ccc(-c5cccc6oc7ccccc7c56)cc3-4)c2)c1.
What is the InChIKey of 3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-3-yl)-5-pyridin-3-ylphenyl]pyridine?
The InChIKey is RKVFTINSDVWWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2O2/c1-2-10-40-38(8-1)42-37(9-3-11-41(42)46-40)28-12-13-31-25-45-26-35-18-27(14-15-36(35)39(31)22-28)32-19-33(29-6-4-16-43-23-29)21-34(20-32)30-7-5-17-44-24-30/h1-24H,25-26H2.
What are the key properties of 3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-3-yl)-5-pyridin-3-ylphenyl]pyridine?
3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-3-yl)-5-pyridin-3-ylphenyl]pyridine has a molecular weight of 592.70 g/mol, XLogP of 10.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-3-yl)-5-pyridin-3-ylphenyl]pyridine is sourced from PubChem (CID 121441577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).