3-[10-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]anthracen-9-yl]pyridine

C39H32BNO2 — CID 140799005

IUPAC3-[10-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]anthracen-9-yl]pyridine
SMILESCC1(C)OB(c2c3ccccc3c(-c3c4ccccc4c(-c4cccnc4)c4ccccc34)c3ccccc23)OC1(C)C
InChIInChI=1S/C39H32BNO2/c1-38(2)39(3,4)43-40(42-38)37-32-21-11-9-19-30(32)36(31-20-10-12-22-33(31)37)35-28-17-7-5-15-26(28)34(25-14-13-23-41-24-25)27-16-6-8-18-29(27)35/h5-24H,1-4H3
InChIKeyIEAWETBNLMEDJJ-UHFFFAOYSA-N
MW557.50 g/mol
LogP9.33
Rot. Bonds3

About 3-[10-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]anthracen-9-yl]pyridine

3-[10-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]anthracen-9-yl]pyridine (PubChem CID 140799005) has the molecular formula C39H32BNO2 and a molecular weight of 557.50 g/mol. Its IUPAC name is 3-[10-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]anthracen-9-yl]pyridine.

Molecular Properties

Compound Name3-[10-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]anthracen-9-yl]pyridine
PubChem CID140799005
Molecular FormulaC39H32BNO2
Molecular Weight557.50 g/mol
Exact Mass557.25
IUPAC Name3-[10-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]anthracen-9-yl]pyridine
SMILESCC1(C)OB(c2c3ccccc3c(-c3c4ccccc4c(-c4cccnc4)c4ccccc34)c3ccccc23)OC1(C)C
InChIInChI=1S/C39H32BNO2/c1-38(2)39(3,4)43-40(42-38)37-32-21-11-9-19-30(32)36(31-20-10-12-22-33(31)37)35-28-17-7-5-15-26(28)34(25-14-13-23-41-24-25)27-16-6-8-18-29(27)35/h5-24H,1-4H3
InChIKeyIEAWETBNLMEDJJ-UHFFFAOYSA-N
XLogP9.33
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.50
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-Benzylnaphthalen-2-yl)pyridine
CID 25130517
3-(9-Phenanthryl)pyridine
CID 11687499
2-Azachrysene
CID 9172
9-Azabenz(a)anthracene
CID 32764
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 16102695
3-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 52915461
Phenanthro(9,10-g)isoquinoline
CID 135719
1-methyl-4-[(E)-2-naphthalen-2-ylethenyl]pyridin-1-ium
CID 14927354
1-Methyl-3-[10-(1-methylpyridin-1-ium-3-yl)anthracen-9-yl]pyridin-1-ium
CID 156014639
3-(Anthracen-9-yl)pyridine
CID 264388
4-(Anthracen-9-yl)pyridine
CID 264389
4,4'-(Anthracene-9,10-diyl)dipyridine
CID 15320285

Frequently Asked Questions

What is the IUPAC name of 3-[10-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]anthracen-9-yl]pyridine?
The IUPAC name of 3-[10-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]anthracen-9-yl]pyridine (CID 140799005) is 3-[10-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]anthracen-9-yl]pyridine.
What is the SMILES notation for 3-[10-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]anthracen-9-yl]pyridine?
The canonical SMILES for 3-[10-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]anthracen-9-yl]pyridine is CC1(C)OB(c2c3ccccc3c(-c3c4ccccc4c(-c4cccnc4)c4ccccc34)c3ccccc23)OC1(C)C.
What is the InChIKey of 3-[10-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]anthracen-9-yl]pyridine?
The InChIKey is IEAWETBNLMEDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32BNO2/c1-38(2)39(3,4)43-40(42-38)37-32-21-11-9-19-30(32)36(31-20-10-12-22-33(31)37)35-28-17-7-5-15-26(28)34(25-14-13-23-41-24-25)27-16-6-8-18-29(27)35/h5-24H,1-4H3.
What are the key properties of 3-[10-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]anthracen-9-yl]pyridine?
3-[10-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]anthracen-9-yl]pyridine has a molecular weight of 557.50 g/mol, XLogP of 9.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]anthracen-9-yl]pyridine is sourced from PubChem (CID 140799005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).