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

C38H31BN2O2 — CID 123255064

IUPAC2-pyridin-4-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyridine
SMILESCC1(C)OB(c2ccc(-c3ccc4ccc5c(-c6cccc(-c7ccncc7)n6)ccc6ccc3c4c65)cc2)OC1(C)C
InChIInChI=1S/C38H31BN2O2/c1-37(2)38(3,4)43-39(42-37)28-14-8-24(9-15-28)29-16-10-26-13-19-32-30(17-11-27-12-18-31(29)35(26)36(27)32)34-7-5-6-33(41-34)25-20-22-40-23-21-25/h5-23H,1-4H3
InChIKeyCQPUCNBDNFHYSE-UHFFFAOYSA-N
MW558.49 g/mol
LogP8.67
Rot. Bonds4

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

2-pyridin-4-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyridine (PubChem CID 123255064) has the molecular formula C38H31BN2O2 and a molecular weight of 558.49 g/mol. Its IUPAC name is 2-pyridin-4-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyridine.

Molecular Properties

Compound Name2-pyridin-4-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyridine
PubChem CID123255064
Molecular FormulaC38H31BN2O2
Molecular Weight558.49 g/mol
Exact Mass558.25
IUPAC Name2-pyridin-4-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyridine
SMILESCC1(C)OB(c2ccc(-c3ccc4ccc5c(-c6cccc(-c7ccncc7)n6)ccc6ccc3c4c65)cc2)OC1(C)C
InChIInChI=1S/C38H31BN2O2/c1-37(2)38(3,4)43-39(42-37)28-14-8-24(9-15-28)29-16-10-26-13-19-32-30(17-11-27-12-18-31(29)35(26)36(27)32)34-7-5-6-33(41-34)25-20-22-40-23-21-25/h5-23H,1-4H3
InChIKeyCQPUCNBDNFHYSE-UHFFFAOYSA-N
XLogP8.67
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.49
LogP ≤ 58.67
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-pyridin-4-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyridine?
The IUPAC name of 2-pyridin-4-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyridine (CID 123255064) is 2-pyridin-4-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyridine.
What is the SMILES notation for 2-pyridin-4-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyridine?
The canonical SMILES for 2-pyridin-4-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyridine is CC1(C)OB(c2ccc(-c3ccc4ccc5c(-c6cccc(-c7ccncc7)n6)ccc6ccc3c4c65)cc2)OC1(C)C.
What is the InChIKey of 2-pyridin-4-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyridine?
The InChIKey is CQPUCNBDNFHYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31BN2O2/c1-37(2)38(3,4)43-39(42-37)28-14-8-24(9-15-28)29-16-10-26-13-19-32-30(17-11-27-12-18-31(29)35(26)36(27)32)34-7-5-6-33(41-34)25-20-22-40-23-21-25/h5-23H,1-4H3.
What are the key properties of 2-pyridin-4-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyridine?
2-pyridin-4-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyridine has a molecular weight of 558.49 g/mol, XLogP of 8.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]pyridine is sourced from PubChem (CID 123255064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).