4-(3-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-2,6-diphenylpyridine

C44H31NO3 — CID 121441844

IUPAC4-(3-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-2,6-diphenylpyridine
SMILESCC1(C)Oc2cc(-c3ccc4c(c3)oc3ccccc34)ccc2-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)ccc2O1
InChIInChI=1S/C44H31NO3/c1-44(2)47-41-22-19-30(33-24-38(28-11-5-3-6-12-28)45-39(25-33)29-13-7-4-8-14-29)23-37(41)36-21-18-32(27-43(36)48-44)31-17-20-35-34-15-9-10-16-40(34)46-42(35)26-31/h3-27H,1-2H3
InChIKeyCSXVHFVULHBACR-UHFFFAOYSA-N
MW621.74 g/mol
LogP11.82
Rot. Bonds4

About 4-(3-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-2,6-diphenylpyridine

4-(3-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-2,6-diphenylpyridine (PubChem CID 121441844) has the molecular formula C44H31NO3 and a molecular weight of 621.74 g/mol. Its IUPAC name is 4-(3-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-2,6-diphenylpyridine.

Molecular Properties

Compound Name4-(3-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-2,6-diphenylpyridine
PubChem CID121441844
Molecular FormulaC44H31NO3
Molecular Weight621.74 g/mol
Exact Mass621.23
IUPAC Name4-(3-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-2,6-diphenylpyridine
SMILESCC1(C)Oc2cc(-c3ccc4c(c3)oc3ccccc34)ccc2-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)ccc2O1
InChIInChI=1S/C44H31NO3/c1-44(2)47-41-22-19-30(33-24-38(28-11-5-3-6-12-28)45-39(25-33)29-13-7-4-8-14-29)23-37(41)36-21-18-32(27-43(36)48-44)31-17-20-35-34-15-9-10-16-40(34)46-42(35)26-31/h3-27H,1-2H3
InChIKeyCSXVHFVULHBACR-UHFFFAOYSA-N
XLogP11.82
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(3-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-2,6-diphenylpyridine with MolForge

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Related Compounds

10-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441869
3-dibenzofuran-3-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441856
3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441859
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-2-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine
CID 121441866
2,10-di(dibenzofuran-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441915
2-[4-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]-4,6-diphenylpyridine
CID 154602507
4-[4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)phenyl]-2,6-diphenylpyridine
CID 138651380
3-[3-(3-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine
CID 121441841
2,10-di(dibenzofuran-1-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441918
4-(3-dibenzofuran-3-yl-5-phenylphenyl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine
CID 171583122
4-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzoxepin-2-yl)-2,6-diphenylpyridine
CID 121441625

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-2,6-diphenylpyridine?
The IUPAC name of 4-(3-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-2,6-diphenylpyridine (CID 121441844) is 4-(3-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-2,6-diphenylpyridine.
What is the SMILES notation for 4-(3-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-2,6-diphenylpyridine?
The canonical SMILES for 4-(3-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-2,6-diphenylpyridine is CC1(C)Oc2cc(-c3ccc4c(c3)oc3ccccc34)ccc2-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)ccc2O1.
What is the InChIKey of 4-(3-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-2,6-diphenylpyridine?
The InChIKey is CSXVHFVULHBACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31NO3/c1-44(2)47-41-22-19-30(33-24-38(28-11-5-3-6-12-28)45-39(25-33)29-13-7-4-8-14-29)23-37(41)36-21-18-32(27-43(36)48-44)31-17-20-35-34-15-9-10-16-40(34)46-42(35)26-31/h3-27H,1-2H3.
What are the key properties of 4-(3-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-2,6-diphenylpyridine?
4-(3-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-2,6-diphenylpyridine has a molecular weight of 621.74 g/mol, XLogP of 11.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-2,6-diphenylpyridine is sourced from PubChem (CID 121441844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).