2-[6-benzo[g]quinolin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzo[g]quinoline

C37H30BN3O2 — CID 146920567

IUPAC2-[6-benzo[g]quinolin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzo[g]quinoline
SMILESCC1(C)OB(c2cc(-c3ccc4cc5ccccc5cc4n3)nc(-c3ccc4cc5ccccc5cc4n3)c2)OC1(C)C
InChIInChI=1S/C37H30BN3O2/c1-36(2)37(3,4)43-38(42-36)29-21-34(30-15-13-27-17-23-9-5-7-11-25(23)19-32(27)39-30)41-35(22-29)31-16-14-28-18-24-10-6-8-12-26(24)20-33(28)40-31/h5-22H,1-4H3
InChIKeyADCGUYRUSFWZTK-UHFFFAOYSA-N
MW559.48 g/mol
LogP8.12
Rot. Bonds3

About 2-[6-benzo[g]quinolin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzo[g]quinoline

2-[6-benzo[g]quinolin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzo[g]quinoline (PubChem CID 146920567) has the molecular formula C37H30BN3O2 and a molecular weight of 559.48 g/mol. Its IUPAC name is 2-[6-benzo[g]quinolin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzo[g]quinoline.

Molecular Properties

Compound Name2-[6-benzo[g]quinolin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzo[g]quinoline
PubChem CID146920567
Molecular FormulaC37H30BN3O2
Molecular Weight559.48 g/mol
Exact Mass559.24
IUPAC Name2-[6-benzo[g]quinolin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzo[g]quinoline
SMILESCC1(C)OB(c2cc(-c3ccc4cc5ccccc5cc4n3)nc(-c3ccc4cc5ccccc5cc4n3)c2)OC1(C)C
InChIInChI=1S/C37H30BN3O2/c1-36(2)37(3,4)43-38(42-36)29-21-34(30-15-13-27-17-23-9-5-7-11-25(23)19-32(27)39-30)41-35(22-29)31-16-14-28-18-24-10-6-8-12-26(24)20-33(28)40-31/h5-22H,1-4H3
InChIKeyADCGUYRUSFWZTK-UHFFFAOYSA-N
XLogP8.12
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.48
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[6-benzo[g]quinolin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzo[g]quinoline?
The IUPAC name of 2-[6-benzo[g]quinolin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzo[g]quinoline (CID 146920567) is 2-[6-benzo[g]quinolin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzo[g]quinoline.
What is the SMILES notation for 2-[6-benzo[g]quinolin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzo[g]quinoline?
The canonical SMILES for 2-[6-benzo[g]quinolin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzo[g]quinoline is CC1(C)OB(c2cc(-c3ccc4cc5ccccc5cc4n3)nc(-c3ccc4cc5ccccc5cc4n3)c2)OC1(C)C.
What is the InChIKey of 2-[6-benzo[g]quinolin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzo[g]quinoline?
The InChIKey is ADCGUYRUSFWZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30BN3O2/c1-36(2)37(3,4)43-38(42-36)29-21-34(30-15-13-27-17-23-9-5-7-11-25(23)19-32(27)39-30)41-35(22-29)31-16-14-28-18-24-10-6-8-12-26(24)20-33(28)40-31/h5-22H,1-4H3.
What are the key properties of 2-[6-benzo[g]quinolin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzo[g]quinoline?
2-[6-benzo[g]quinolin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzo[g]quinoline has a molecular weight of 559.48 g/mol, XLogP of 8.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-benzo[g]quinolin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzo[g]quinoline is sourced from PubChem (CID 146920567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).