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

C45H30N4O2 — CID 121441827

IUPAC3-[3-[2-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine
SMILESc1cncc(-c2cc(-c3cccnc3)cc(-c3ccc4c(c3)-c3cc(-c5cc(-c6cccnc6)cc(-c6cccnc6)c5)ccc3OCO4)c2)c1
InChIInChI=1S/C45H30N4O2/c1-5-32(25-46-13-1)38-17-36(18-39(21-38)33-6-2-14-47-26-33)30-9-11-44-42(23-30)43-24-31(10-12-45(43)51-29-50-44)37-19-40(34-7-3-15-48-27-34)22-41(20-37)35-8-4-16-49-28-35/h1-28H,29H2
InChIKeyHTAILFXVYNLDEJ-UHFFFAOYSA-N
MW658.76 g/mol
LogP10.66
Rot. Bonds6

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

3-[3-[2-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine (PubChem CID 121441827) has the molecular formula C45H30N4O2 and a molecular weight of 658.76 g/mol. Its IUPAC name is 3-[3-[2-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine.

Molecular Properties

Compound Name3-[3-[2-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine
PubChem CID121441827
Molecular FormulaC45H30N4O2
Molecular Weight658.76 g/mol
Exact Mass658.24
IUPAC Name3-[3-[2-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine
SMILESc1cncc(-c2cc(-c3cccnc3)cc(-c3ccc4c(c3)-c3cc(-c5cc(-c6cccnc6)cc(-c6cccnc6)c5)ccc3OCO4)c2)c1
InChIInChI=1S/C45H30N4O2/c1-5-32(25-46-13-1)38-17-36(18-39(21-38)33-6-2-14-47-26-33)30-9-11-44-42(23-30)43-24-31(10-12-45(43)51-29-50-44)37-19-40(34-7-3-15-48-27-34)22-41(20-37)35-8-4-16-49-28-35/h1-28H,29H2
InChIKeyHTAILFXVYNLDEJ-UHFFFAOYSA-N
XLogP10.66
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 510.66
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)benzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine?
The IUPAC name of 3-[3-[2-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine (CID 121441827) is 3-[3-[2-(3,5-dipyridin-3-ylphenyl)benzo[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)benzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine?
The canonical SMILES for 3-[3-[2-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine is c1cncc(-c2cc(-c3cccnc3)cc(-c3ccc4c(c3)-c3cc(-c5cc(-c6cccnc6)cc(-c6cccnc6)c5)ccc3OCO4)c2)c1.
What is the InChIKey of 3-[3-[2-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine?
The InChIKey is HTAILFXVYNLDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4O2/c1-5-32(25-46-13-1)38-17-36(18-39(21-38)33-6-2-14-47-26-33)30-9-11-44-42(23-30)43-24-31(10-12-45(43)51-29-50-44)37-19-40(34-7-3-15-48-27-34)22-41(20-37)35-8-4-16-49-28-35/h1-28H,29H2.
What are the key properties of 3-[3-[2-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine?
3-[3-[2-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine has a molecular weight of 658.76 g/mol, XLogP of 10.66, 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)benzo[d][1,3]benzodioxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine is sourced from PubChem (CID 121441827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).