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

C47H34N4O2 — CID 121441924

IUPAC3-[3-[2-(3,5-dipyridin-3-ylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine
SMILESCC1(C)Oc2ccc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)cc2-c2cc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)ccc2O1
InChIInChI=1S/C47H34N4O2/c1-47(2)52-45-13-11-31(37-19-39(33-7-3-15-48-27-33)23-40(20-37)34-8-4-16-49-28-34)25-43(45)44-26-32(12-14-46(44)53-47)38-21-41(35-9-5-17-50-29-35)24-42(22-38)36-10-6-18-51-30-36/h3-30H,1-2H3
InChIKeySQWIHRGGXAYKRT-UHFFFAOYSA-N
MW686.82 g/mol
LogP11.44
Rot. Bonds6

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

3-[3-[2-(3,5-dipyridin-3-ylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine (PubChem CID 121441924) has the molecular formula C47H34N4O2 and a molecular weight of 686.82 g/mol. Its IUPAC name is 3-[3-[2-(3,5-dipyridin-3-ylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine.

Molecular Properties

Compound Name3-[3-[2-(3,5-dipyridin-3-ylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine
PubChem CID121441924
Molecular FormulaC47H34N4O2
Molecular Weight686.82 g/mol
Exact Mass686.27
IUPAC Name3-[3-[2-(3,5-dipyridin-3-ylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine
SMILESCC1(C)Oc2ccc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)cc2-c2cc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)ccc2O1
InChIInChI=1S/C47H34N4O2/c1-47(2)52-45-13-11-31(37-19-39(33-7-3-15-48-27-33)23-40(20-37)34-8-4-16-49-28-34)25-43(45)44-26-32(12-14-46(44)53-47)38-21-41(35-9-5-17-50-29-35)24-42(22-38)36-10-6-18-51-30-36/h3-30H,1-2H3
InChIKeySQWIHRGGXAYKRT-UHFFFAOYSA-N
XLogP11.44
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.82
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3,5-dipyridin-3-ylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine?
The IUPAC name of 3-[3-[2-(3,5-dipyridin-3-ylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine (CID 121441924) is 3-[3-[2-(3,5-dipyridin-3-ylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine.
What is the SMILES notation for 3-[3-[2-(3,5-dipyridin-3-ylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine?
The canonical SMILES for 3-[3-[2-(3,5-dipyridin-3-ylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine is CC1(C)Oc2ccc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)cc2-c2cc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)ccc2O1.
What is the InChIKey of 3-[3-[2-(3,5-dipyridin-3-ylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine?
The InChIKey is SQWIHRGGXAYKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N4O2/c1-47(2)52-45-13-11-31(37-19-39(33-7-3-15-48-27-33)23-40(20-37)34-8-4-16-49-28-34)25-43(45)44-26-32(12-14-46(44)53-47)38-21-41(35-9-5-17-50-29-35)24-42(22-38)36-10-6-18-51-30-36/h3-30H,1-2H3.
What are the key properties of 3-[3-[2-(3,5-dipyridin-3-ylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine?
3-[3-[2-(3,5-dipyridin-3-ylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine has a molecular weight of 686.82 g/mol, XLogP of 11.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3,5-dipyridin-3-ylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine is sourced from PubChem (CID 121441924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).