2-[3-pyridin-2-yl-5-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]phenyl]pyridine

C44H35BN2O2 — CID 123277900

IUPAC2-[3-pyridin-2-yl-5-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]phenyl]pyridine
SMILESCC1(C)OB(c2ccc(-c3ccc4ccc5c(-c6cc(-c7ccccn7)cc(-c7ccccn7)c6)ccc6ccc3c4c65)cc2)OC1(C)C
InChIInChI=1S/C44H35BN2O2/c1-43(2)44(3,4)49-45(48-43)34-17-11-28(12-18-34)35-19-13-29-16-22-38-36(20-14-30-15-21-37(35)41(29)42(30)38)31-25-32(39-9-5-7-23-46-39)27-33(26-31)40-10-6-8-24-47-40/h5-27H,1-4H3
InChIKeyDRIWEOLYYYGJSV-UHFFFAOYSA-N
MW634.59 g/mol
LogP10.34
Rot. Bonds5

About 2-[3-pyridin-2-yl-5-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]phenyl]pyridine

2-[3-pyridin-2-yl-5-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]phenyl]pyridine (PubChem CID 123277900) has the molecular formula C44H35BN2O2 and a molecular weight of 634.59 g/mol. Its IUPAC name is 2-[3-pyridin-2-yl-5-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]phenyl]pyridine.

Molecular Properties

Compound Name2-[3-pyridin-2-yl-5-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]phenyl]pyridine
PubChem CID123277900
Molecular FormulaC44H35BN2O2
Molecular Weight634.59 g/mol
Exact Mass634.28
IUPAC Name2-[3-pyridin-2-yl-5-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]phenyl]pyridine
SMILESCC1(C)OB(c2ccc(-c3ccc4ccc5c(-c6cc(-c7ccccn7)cc(-c7ccccn7)c6)ccc6ccc3c4c65)cc2)OC1(C)C
InChIInChI=1S/C44H35BN2O2/c1-43(2)44(3,4)49-45(48-43)34-17-11-28(12-18-34)35-19-13-29-16-22-38-36(20-14-30-15-21-37(35)41(29)42(30)38)31-25-32(39-9-5-7-23-46-39)27-33(26-31)40-10-6-8-24-47-40/h5-27H,1-4H3
InChIKeyDRIWEOLYYYGJSV-UHFFFAOYSA-N
XLogP10.34
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.59
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-pyridin-2-yl-5-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]phenyl]pyridine?
The IUPAC name of 2-[3-pyridin-2-yl-5-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]phenyl]pyridine (CID 123277900) is 2-[3-pyridin-2-yl-5-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]phenyl]pyridine.
What is the SMILES notation for 2-[3-pyridin-2-yl-5-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]phenyl]pyridine?
The canonical SMILES for 2-[3-pyridin-2-yl-5-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]phenyl]pyridine is CC1(C)OB(c2ccc(-c3ccc4ccc5c(-c6cc(-c7ccccn7)cc(-c7ccccn7)c6)ccc6ccc3c4c65)cc2)OC1(C)C.
What is the InChIKey of 2-[3-pyridin-2-yl-5-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]phenyl]pyridine?
The InChIKey is DRIWEOLYYYGJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35BN2O2/c1-43(2)44(3,4)49-45(48-43)34-17-11-28(12-18-34)35-19-13-29-16-22-38-36(20-14-30-15-21-37(35)41(29)42(30)38)31-25-32(39-9-5-7-23-46-39)27-33(26-31)40-10-6-8-24-47-40/h5-27H,1-4H3.
What are the key properties of 2-[3-pyridin-2-yl-5-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]phenyl]pyridine?
2-[3-pyridin-2-yl-5-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]phenyl]pyridine has a molecular weight of 634.59 g/mol, XLogP of 10.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-pyridin-2-yl-5-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]phenyl]pyridine is sourced from PubChem (CID 123277900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).