3-[3-(3-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine

C43H30N2O3 — CID 121441841

IUPAC3-[3-(3-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine
SMILESCC1(C)Oc2cc(-c3cccc4c3oc3ccccc34)ccc2-c2cc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)ccc2O1
InChIInChI=1S/C43H30N2O3/c1-43(2)47-40-17-15-27(31-20-32(29-8-6-18-44-25-29)22-33(21-31)30-9-7-19-45-26-30)23-38(40)36-16-14-28(24-41(36)48-43)34-11-5-12-37-35-10-3-4-13-39(35)46-42(34)37/h3-26H,1-2H3
InChIKeySPHKOBBXJWUCBC-UHFFFAOYSA-N
MW622.72 g/mol
LogP11.22
Rot. Bonds4

About 3-[3-(3-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine

3-[3-(3-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine (PubChem CID 121441841) has the molecular formula C43H30N2O3 and a molecular weight of 622.72 g/mol. Its IUPAC name is 3-[3-(3-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine.

Molecular Properties

Compound Name3-[3-(3-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine
PubChem CID121441841
Molecular FormulaC43H30N2O3
Molecular Weight622.72 g/mol
Exact Mass622.23
IUPAC Name3-[3-(3-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine
SMILESCC1(C)Oc2cc(-c3cccc4c3oc3ccccc34)ccc2-c2cc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)ccc2O1
InChIInChI=1S/C43H30N2O3/c1-43(2)47-40-17-15-27(31-20-32(29-8-6-18-44-25-29)22-33(21-31)30-9-7-19-45-26-30)23-38(40)36-16-14-28(24-41(36)48-43)34-11-5-12-37-35-10-3-4-13-39(35)46-42(34)37/h3-26H,1-2H3
InChIKeySPHKOBBXJWUCBC-UHFFFAOYSA-N
XLogP11.22
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(3-dibenzofuran-2-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine
CID 121441866
3-[3-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-5-pyridin-3-ylphenyl]pyridine
CID 121441909
3-dibenzofuran-3-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441856
10-dibenzofuran-2-yl-2-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441902
3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441859
10-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441869
10-dibenzofuran-4-yl-2-(3,5-dipyridin-3-ylphenyl)-6-phenyl-5,7-dihydrobenzo[d][2]benzazepine
CID 121442006
2-(3-dibenzofuran-4-yl-5-pyridin-3-ylphenyl)-1,10-phenanthroline
CID 155235089
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
4-dibenzofuran-4-yl-5,5-dimethyl-2-(3-pyridin-3-ylphenyl)indeno[1,2-d]pyrimidine
CID 118100159
4-(3-dibenzofuran-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171584057
3-[3-[6-(3-methylphenyl)dibenzofuran-4-yl]-5-pyridin-3-ylphenyl]pyridine
CID 175610202

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine?
The IUPAC name of 3-[3-(3-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine (CID 121441841) is 3-[3-(3-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine.
What is the SMILES notation for 3-[3-(3-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine?
The canonical SMILES for 3-[3-(3-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine is CC1(C)Oc2cc(-c3cccc4c3oc3ccccc34)ccc2-c2cc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)ccc2O1.
What is the InChIKey of 3-[3-(3-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine?
The InChIKey is SPHKOBBXJWUCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N2O3/c1-43(2)47-40-17-15-27(31-20-32(29-8-6-18-44-25-29)22-33(21-31)30-9-7-19-45-26-30)23-38(40)36-16-14-28(24-41(36)48-43)34-11-5-12-37-35-10-3-4-13-39(35)46-42(34)37/h3-26H,1-2H3.
What are the key properties of 3-[3-(3-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine?
3-[3-(3-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine has a molecular weight of 622.72 g/mol, XLogP of 11.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine is sourced from PubChem (CID 121441841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).