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

C38H31BN2O2 — CID 152948980

IUPAC2-[3-benzo[g]quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]quinoline
SMILESCC1(C)OB(c2cc(-c3ccc4cc5ccccc5cc4n3)cc(-c3ccc4cc5ccccc5cc4n3)c2)OC1(C)C
InChIInChI=1S/C38H31BN2O2/c1-37(2)38(3,4)43-39(42-37)32-20-30(33-15-13-28-17-24-9-5-7-11-26(24)22-35(28)40-33)19-31(21-32)34-16-14-29-18-25-10-6-8-12-27(25)23-36(29)41-34/h5-23H,1-4H3
InChIKeyUOHXPPWHUGZOAN-UHFFFAOYSA-N
MW558.49 g/mol
LogP8.72
Rot. Bonds3

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

2-[3-benzo[g]quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]quinoline (PubChem CID 152948980) has the molecular formula C38H31BN2O2 and a molecular weight of 558.49 g/mol. Its IUPAC name is 2-[3-benzo[g]quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]quinoline.

Molecular Properties

Compound Name2-[3-benzo[g]quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]quinoline
PubChem CID152948980
Molecular FormulaC38H31BN2O2
Molecular Weight558.49 g/mol
Exact Mass558.25
IUPAC Name2-[3-benzo[g]quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]quinoline
SMILESCC1(C)OB(c2cc(-c3ccc4cc5ccccc5cc4n3)cc(-c3ccc4cc5ccccc5cc4n3)c2)OC1(C)C
InChIInChI=1S/C38H31BN2O2/c1-37(2)38(3,4)43-39(42-37)32-20-30(33-15-13-28-17-24-9-5-7-11-26(24)22-35(28)40-33)19-31(21-32)34-16-14-29-18-25-10-6-8-12-27(25)23-36(29)41-34/h5-23H,1-4H3
InChIKeyUOHXPPWHUGZOAN-UHFFFAOYSA-N
XLogP8.72
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.49
LogP ≤ 58.72
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-benzo[g]quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]quinoline?
The IUPAC name of 2-[3-benzo[g]quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]quinoline (CID 152948980) is 2-[3-benzo[g]quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]quinoline.
What is the SMILES notation for 2-[3-benzo[g]quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]quinoline?
The canonical SMILES for 2-[3-benzo[g]quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]quinoline is CC1(C)OB(c2cc(-c3ccc4cc5ccccc5cc4n3)cc(-c3ccc4cc5ccccc5cc4n3)c2)OC1(C)C.
What is the InChIKey of 2-[3-benzo[g]quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]quinoline?
The InChIKey is UOHXPPWHUGZOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31BN2O2/c1-37(2)38(3,4)43-39(42-37)32-20-30(33-15-13-28-17-24-9-5-7-11-26(24)22-35(28)40-33)19-31(21-32)34-16-14-29-18-25-10-6-8-12-27(25)23-36(29)41-34/h5-23H,1-4H3.
What are the key properties of 2-[3-benzo[g]quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]quinoline?
2-[3-benzo[g]quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]quinoline has a molecular weight of 558.49 g/mol, XLogP of 8.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzo[g]quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]quinoline is sourced from PubChem (CID 152948980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).