3-[3-(3-dibenzofuran-2-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine

C43H30N2O3 — CID 121441866

IUPAC3-[3-(3-dibenzofuran-2-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine
SMILESCC1(C)Oc2cc(-c3ccc4oc5ccccc5c4c3)ccc2-c2cc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)ccc2O1
InChIInChI=1S/C43H30N2O3/c1-43(2)47-41-16-13-28(32-19-33(30-7-5-17-44-25-30)21-34(20-32)31-8-6-18-45-26-31)23-38(41)36-14-11-29(24-42(36)48-43)27-12-15-40-37(22-27)35-9-3-4-10-39(35)46-40/h3-26H,1-2H3
InChIKeyVJCSPICTCVUECS-UHFFFAOYSA-N
MW622.72 g/mol
LogP11.22
Rot. Bonds4

About 3-[3-(3-dibenzofuran-2-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine

3-[3-(3-dibenzofuran-2-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine (PubChem CID 121441866) has the molecular formula C43H30N2O3 and a molecular weight of 622.72 g/mol. Its IUPAC name is 3-[3-(3-dibenzofuran-2-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine.

Molecular Properties

Compound Name3-[3-(3-dibenzofuran-2-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine
PubChem CID121441866
Molecular FormulaC43H30N2O3
Molecular Weight622.72 g/mol
Exact Mass622.23
IUPAC Name3-[3-(3-dibenzofuran-2-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine
SMILESCC1(C)Oc2cc(-c3ccc4oc5ccccc5c4c3)ccc2-c2cc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)ccc2O1
InChIInChI=1S/C43H30N2O3/c1-43(2)47-41-16-13-28(32-19-33(30-7-5-17-44-25-30)21-34(20-32)31-8-6-18-45-26-31)23-38(41)36-14-11-29(24-42(36)48-43)27-12-15-40-37(22-27)35-9-3-4-10-39(35)46-40/h3-26H,1-2H3
InChIKeyVJCSPICTCVUECS-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-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-5-pyridin-3-ylphenyl]pyridine
CID 121441909
3-[3-(3-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine
CID 121441841
10-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441869
2,10-di(dibenzofuran-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441915
3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441859
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-(3-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-2,6-diphenylpyridine
CID 121441844
2-dibenzofuran-2-yl-4-[3-(9,9-dimethylfluoren-3-yl)-5-pyridin-3-ylphenyl]-6-phenyl-1,3,5-triazine
CID 154950048
10-dibenzofuran-2-yl-2-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441902
3-dibenzofuran-3-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441856
3-[4-[6-(4-dibenzofuran-2-ylphenyl)-14,14-dimethyl-3,9-diphenyl-6-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl]phenyl]pyridine
CID 163892361
4-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171583697

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-dibenzofuran-2-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine?
The IUPAC name of 3-[3-(3-dibenzofuran-2-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine (CID 121441866) is 3-[3-(3-dibenzofuran-2-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-2-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine?
The canonical SMILES for 3-[3-(3-dibenzofuran-2-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine is CC1(C)Oc2cc(-c3ccc4oc5ccccc5c4c3)ccc2-c2cc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)ccc2O1.
What is the InChIKey of 3-[3-(3-dibenzofuran-2-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine?
The InChIKey is VJCSPICTCVUECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N2O3/c1-43(2)47-41-16-13-28(32-19-33(30-7-5-17-44-25-30)21-34(20-32)31-8-6-18-45-26-31)23-38(41)36-14-11-29(24-42(36)48-43)27-12-15-40-37(22-27)35-9-3-4-10-39(35)46-40/h3-26H,1-2H3.
What are the key properties of 3-[3-(3-dibenzofuran-2-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine?
3-[3-(3-dibenzofuran-2-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-2-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine is sourced from PubChem (CID 121441866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).