4-[3-pyridin-4-yl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]phenyl]phenyl]pyridine

C40H33BN2O4 — CID 150774531

IUPAC4-[3-pyridin-4-yl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]phenyl]phenyl]pyridine
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4cc(-c5ccncc5)cc(-c5ccncc5)c4)cc3)c3c2Oc2ccccc2O3)OC1(C)C
InChIInChI=1S/C40H33BN2O4/c1-39(2)40(3,4)47-41(46-39)34-14-13-33(37-38(34)45-36-8-6-5-7-35(36)44-37)29-11-9-26(10-12-29)30-23-31(27-15-19-42-20-16-27)25-32(24-30)28-17-21-43-22-18-28/h5-25H,1-4H3
InChIKeyKAORTDOGPSSWGP-UHFFFAOYSA-N
MW616.53 g/mol
LogP9.34
Rot. Bonds5

About 4-[3-pyridin-4-yl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]phenyl]phenyl]pyridine

4-[3-pyridin-4-yl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]phenyl]phenyl]pyridine (PubChem CID 150774531) has the molecular formula C40H33BN2O4 and a molecular weight of 616.53 g/mol. Its IUPAC name is 4-[3-pyridin-4-yl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]phenyl]phenyl]pyridine.

Molecular Properties

Compound Name4-[3-pyridin-4-yl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]phenyl]phenyl]pyridine
PubChem CID150774531
Molecular FormulaC40H33BN2O4
Molecular Weight616.53 g/mol
Exact Mass616.25
IUPAC Name4-[3-pyridin-4-yl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]phenyl]phenyl]pyridine
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4cc(-c5ccncc5)cc(-c5ccncc5)c4)cc3)c3c2Oc2ccccc2O3)OC1(C)C
InChIInChI=1S/C40H33BN2O4/c1-39(2)40(3,4)47-41(46-39)34-14-13-33(37-38(34)45-36-8-6-5-7-35(36)44-37)29-11-9-26(10-12-29)30-23-31(27-15-19-42-20-16-27)25-32(24-30)28-17-21-43-22-18-28/h5-25H,1-4H3
InChIKeyKAORTDOGPSSWGP-UHFFFAOYSA-N
XLogP9.34
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.53
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-pyridin-4-yl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]phenyl]phenyl]pyridine?
The IUPAC name of 4-[3-pyridin-4-yl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]phenyl]phenyl]pyridine (CID 150774531) is 4-[3-pyridin-4-yl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]phenyl]phenyl]pyridine.
What is the SMILES notation for 4-[3-pyridin-4-yl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]phenyl]phenyl]pyridine?
The canonical SMILES for 4-[3-pyridin-4-yl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]phenyl]phenyl]pyridine is CC1(C)OB(c2ccc(-c3ccc(-c4cc(-c5ccncc5)cc(-c5ccncc5)c4)cc3)c3c2Oc2ccccc2O3)OC1(C)C.
What is the InChIKey of 4-[3-pyridin-4-yl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]phenyl]phenyl]pyridine?
The InChIKey is KAORTDOGPSSWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33BN2O4/c1-39(2)40(3,4)47-41(46-39)34-14-13-33(37-38(34)45-36-8-6-5-7-35(36)44-37)29-11-9-26(10-12-29)30-23-31(27-15-19-42-20-16-27)25-32(24-30)28-17-21-43-22-18-28/h5-25H,1-4H3.
What are the key properties of 4-[3-pyridin-4-yl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]phenyl]phenyl]pyridine?
4-[3-pyridin-4-yl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]phenyl]phenyl]pyridine has a molecular weight of 616.53 g/mol, XLogP of 9.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-pyridin-4-yl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo-p-dioxin-1-yl]phenyl]phenyl]pyridine is sourced from PubChem (CID 150774531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).