2-[3-pyridin-2-yl-5-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]phenyl]pyridine

C46H37BN2O2 — CID 123896412

IUPAC2-[3-pyridin-2-yl-5-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]phenyl]pyridine
SMILESCC1(C)OB(c2ccc(-c3cc4c5ccccc5c(-c5cc(-c6ccccn6)cc(-c6ccccn6)c5)cc4c4ccccc34)cc2)OC1(C)C
InChIInChI=1S/C46H37BN2O2/c1-45(2)46(3,4)51-47(50-45)34-21-19-30(20-22-34)39-28-41-38-16-8-6-14-36(38)40(29-42(41)37-15-7-5-13-35(37)39)31-25-32(43-17-9-11-23-48-43)27-33(26-31)44-18-10-12-24-49-44/h5-29H,1-4H3
InChIKeyBBQVYFKHVJLCNM-UHFFFAOYSA-N
MW660.63 g/mol
LogP10.90
Rot. Bonds5

About 2-[3-pyridin-2-yl-5-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]phenyl]pyridine

2-[3-pyridin-2-yl-5-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]phenyl]pyridine (PubChem CID 123896412) has the molecular formula C46H37BN2O2 and a molecular weight of 660.63 g/mol. Its IUPAC name is 2-[3-pyridin-2-yl-5-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]phenyl]pyridine.

Molecular Properties

Compound Name2-[3-pyridin-2-yl-5-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]phenyl]pyridine
PubChem CID123896412
Molecular FormulaC46H37BN2O2
Molecular Weight660.63 g/mol
Exact Mass660.29
IUPAC Name2-[3-pyridin-2-yl-5-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]phenyl]pyridine
SMILESCC1(C)OB(c2ccc(-c3cc4c5ccccc5c(-c5cc(-c6ccccn6)cc(-c6ccccn6)c5)cc4c4ccccc34)cc2)OC1(C)C
InChIInChI=1S/C46H37BN2O2/c1-45(2)46(3,4)51-47(50-45)34-21-19-30(20-22-34)39-28-41-38-16-8-6-14-36(38)40(29-42(41)37-15-7-5-13-35(37)39)31-25-32(43-17-9-11-23-48-43)27-33(26-31)44-18-10-12-24-49-44/h5-29H,1-4H3
InChIKeyBBQVYFKHVJLCNM-UHFFFAOYSA-N
XLogP10.90
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.63
LogP ≤ 510.90
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-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]phenyl]pyridine?
The IUPAC name of 2-[3-pyridin-2-yl-5-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]phenyl]pyridine (CID 123896412) is 2-[3-pyridin-2-yl-5-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]phenyl]pyridine.
What is the SMILES notation for 2-[3-pyridin-2-yl-5-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]phenyl]pyridine?
The canonical SMILES for 2-[3-pyridin-2-yl-5-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]phenyl]pyridine is CC1(C)OB(c2ccc(-c3cc4c5ccccc5c(-c5cc(-c6ccccn6)cc(-c6ccccn6)c5)cc4c4ccccc34)cc2)OC1(C)C.
What is the InChIKey of 2-[3-pyridin-2-yl-5-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]phenyl]pyridine?
The InChIKey is BBQVYFKHVJLCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37BN2O2/c1-45(2)46(3,4)51-47(50-45)34-21-19-30(20-22-34)39-28-41-38-16-8-6-14-36(38)40(29-42(41)37-15-7-5-13-35(37)39)31-25-32(43-17-9-11-23-48-43)27-33(26-31)44-18-10-12-24-49-44/h5-29H,1-4H3.
What are the key properties of 2-[3-pyridin-2-yl-5-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]phenyl]pyridine?
2-[3-pyridin-2-yl-5-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]phenyl]pyridine has a molecular weight of 660.63 g/mol, XLogP of 10.90, 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-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]phenyl]pyridine is sourced from PubChem (CID 123896412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).